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INCB086550 , CAS No.I611053

COA

Grade & Purity:

Moligand™

PubChem CID: 135146787

In stock

Item Number

I611053

Grouped product items
SKU	Size	Availability	Price	Qty
I611053-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$320.90
I611053-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,103.90

Basic Description

Synonyms	INCB086550 \| INCB-086550 \| T8B91S15VF \| 2230911-59-6 \| UNII-T8B91S15VF \| 3-Pyrrolidinecarboxylic acid, 1-((7-cyano-2-(3'-((3-(((3R)-3-hydroxy-1-pyrrolidinyl)methyl)-1,7-naphthyridin-8-yl)amino)-2,2'-dimethyl(1,1'-biphenyl)-3-yl)-5-benzoxazolyl)methyl)-, (3R)- \| SCHEM
Specifications & Purity	Moligand™
Grade	Moligand™

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Diazanaphthalenes
    - Subclass Naphthyridines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazanaphthalenes
Subclass	Naphthyridines
Intermediate Tree Nodes	Not available
Direct Parent	Naphthyridines
Alternative Parents	Pyrrolidine carboxylic acids Hydroxypyridines Hydroxy fatty acids Aralkylamines Amino fatty acids 2-halopyridines N-alkylpyrrolidines Imidolactams Benzene and substituted derivatives Secondary ketimines Oxazolines Oxazoles Heteroaromatic compounds 1,3-aminoalcohols Trialkylamines Secondary alcohols Amino acids Secondary amines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Nitriles Monocarboxylic acids and derivatives Carboxylic acids Carboximidamides Azacyclic compounds Amidines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Naphthyridine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - 2-halopyridine - Hydroxypyridine - Aralkylamine - Hydroxy fatty acid - Amino fatty acid - Fatty acyl - Imidolactam - Benzenoid - N-alkylpyrrolidine - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Secondary ketimine - Pyrrolidine - Oxazoline - Oxazole - Azole - 1,3-aminoalcohol - Amino acid - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Ketimine - Amino acid or derivatives - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Secondary amine - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - Amine - Alcohol - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as naphthyridines. These are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	(3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
INCHI	InChI=1S/C41H39N7O4/c1-24-32(5-3-7-34(24)40-46-36-17-26(15-30(18-42)38(36)52-40)20-47-13-10-29(22-47)41(50)51)33-6-4-8-35(25(33)2)45-39-37-28(9-12-43-39)16-27(19-44-37)21-48-14-11-31(49)23-48/h3-9,12,15-17,19,29,31,49H,10-11,13-14,20-23H2,1-2H3,(H,43,45)(H,50,51)/t29-,31-/m1/s1
InChIKey	QARLNMDDSQMINK-BVRKHOPBSA-N
Smiles	N#Cc1cc(CN2CC[C@H](C2)C(=O)O)cc2c1oc(n2)c1cccc(c1C)c1cccc(c1C)Nc1nccc2c1ncc(c2)CN1CC[C@H](C1)O
Isomeric SMILES	CC1=C(C=CC=C1C2=NC3=CC(=CC(=C3O2)C#N)CN4CC[C@H](C4)C(=O)O)C5=C(C(=CC=C5)NC6=NC=CC7=CC(=CN=C76)CN8CC[C@H](C8)O)C
PubChem CID	135146787

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	693.800 g/mol
XLogP3	3.100
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	9
Exact Mass	693.306 Da
Monoisotopic Mass	693.306 Da
Topological Polar Surface Area	152.000 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	1280.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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