(3R)-3-[2-[4-(2-chloro-9-cyano-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]-4-hydroxybutanoic acid

C27H25ClF2N6O4 — CID 168756952

IUPAC(3R)-3-[2-[4-(2-chloro-9-cyano-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]-4-hydroxybutanoic acid
SMILESCCN1C(=O)N(c2c(F)cc(NCCN[C@@H](CO)CC(=O)O)cc2F)c2cc(C#N)ccc2-c2cc(Cl)cnc21
InChIInChI=1S/C27H25ClF2N6O4/c1-2-35-26-20(8-16(28)13-34-26)19-4-3-15(12-31)7-23(19)36(27(35)40)25-21(29)9-17(10-22(25)30)32-5-6-33-18(14-37)11-24(38)39/h3-4,7-10,13,18,32-33,37H,2,5-6,11,14H2,1H3,(H,38,39)/t18-/m1/s1
InChIKeyIABMHSLWKXAPBX-GOSISDBHSA-N
MW570.98 g/mol
LogP4.49
Rot. Bonds10

About (3R)-3-[2-[4-(2-chloro-9-cyano-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]-4-hydroxybutanoic acid

(3R)-3-[2-[4-(2-chloro-9-cyano-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]-4-hydroxybutanoic acid (PubChem CID 168756952) has the molecular formula C27H25ClF2N6O4 and a molecular weight of 570.98 g/mol. Its IUPAC name is (3R)-3-[2-[4-(2-chloro-9-cyano-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(3R)-3-[2-[4-(2-chloro-9-cyano-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]-4-hydroxybutanoic acid
PubChem CID168756952
Molecular FormulaC27H25ClF2N6O4
Molecular Weight570.98 g/mol
Exact Mass570.16
IUPAC Name(3R)-3-[2-[4-(2-chloro-9-cyano-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]-4-hydroxybutanoic acid
SMILESCCN1C(=O)N(c2c(F)cc(NCCN[C@@H](CO)CC(=O)O)cc2F)c2cc(C#N)ccc2-c2cc(Cl)cnc21
InChIInChI=1S/C27H25ClF2N6O4/c1-2-35-26-20(8-16(28)13-34-26)19-4-3-15(12-31)7-23(19)36(27(35)40)25-21(29)9-17(10-22(25)30)32-5-6-33-18(14-37)11-24(38)39/h3-4,7-10,13,18,32-33,37H,2,5-6,11,14H2,1H3,(H,38,39)/t18-/m1/s1
InChIKeyIABMHSLWKXAPBX-GOSISDBHSA-N
XLogP4.49
TPSA141.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.98
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R)-3-[2-[4-(2-chloro-9-cyano-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]-4-hydroxybutanoic acid with MolForge

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Related Compounds

2-chloro-7-[2,6-difluoro-4-[[(2R)-1-(methylamino)propan-2-yl]amino]phenyl]-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
CID 168756942
2-chloro-7-[2,6-difluoro-4-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethylamino]phenyl]-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
CID 168756876
7-[4-[2-(2-aminoethylamino)ethylamino]-2,6-difluorophenyl]-5-ethyl-2-fluoro-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
CID 168756812
7-[2,6-difluoro-4-[2-[[(1R,2S)-2-hydroxycyclobutyl]amino]ethylamino]phenyl]-5-ethyl-6-oxo-2-(trifluoromethyl)pyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
CID 168756841
2,9-dichloro-5-ethyl-7-[2-fluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]pyrido[2,3-d][1,3]benzodiazepin-6-one
CID 168756779
7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2,11-difluoro-5-methyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
CID 168756965
9-chloro-7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2-fluoro-5,11-dimethylpyrido[2,3-d][1,3]benzodiazepin-6-one
CID 168756755
4-[(5-chloro-3-fluoro-2-pyridinyl)amino]benzonitrile
CID 79728798
5-ethyl-6-oxo-2-(trifluoromethyl)-7H-pyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
CID 168756907
N-(5-chloro-2-fluorophenyl)-2-(4-cyanoanilino)acetamide
CID 51183099
4-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]benzonitrile
CID 79727723
4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoic acid
CID 82351032

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[4-(2-chloro-9-cyano-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]-4-hydroxybutanoic acid?
The IUPAC name of (3R)-3-[2-[4-(2-chloro-9-cyano-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]-4-hydroxybutanoic acid (CID 168756952) is (3R)-3-[2-[4-(2-chloro-9-cyano-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for (3R)-3-[2-[4-(2-chloro-9-cyano-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]-4-hydroxybutanoic acid?
The canonical SMILES for (3R)-3-[2-[4-(2-chloro-9-cyano-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]-4-hydroxybutanoic acid is CCN1C(=O)N(c2c(F)cc(NCCN[C@@H](CO)CC(=O)O)cc2F)c2cc(C#N)ccc2-c2cc(Cl)cnc21.
What is the InChIKey of (3R)-3-[2-[4-(2-chloro-9-cyano-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]-4-hydroxybutanoic acid?
The InChIKey is IABMHSLWKXAPBX-GOSISDBHSA-N. The full InChI is InChI=1S/C27H25ClF2N6O4/c1-2-35-26-20(8-16(28)13-34-26)19-4-3-15(12-31)7-23(19)36(27(35)40)25-21(29)9-17(10-22(25)30)32-5-6-33-18(14-37)11-24(38)39/h3-4,7-10,13,18,32-33,37H,2,5-6,11,14H2,1H3,(H,38,39)/t18-/m1/s1.
What are the key properties of (3R)-3-[2-[4-(2-chloro-9-cyano-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]-4-hydroxybutanoic acid?
(3R)-3-[2-[4-(2-chloro-9-cyano-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]-4-hydroxybutanoic acid has a molecular weight of 570.98 g/mol, XLogP of 4.49, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[4-(2-chloro-9-cyano-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 168756952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).