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

C25H23ClF2N6O — CID 168756942

IUPAC2-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
SMILESCCN1C(=O)N(c2c(F)cc(N[C@H](C)CNC)cc2F)c2cc(C#N)ccc2-c2cc(Cl)cnc21
InChIInChI=1S/C25H23ClF2N6O/c1-4-33-24-19(8-16(26)13-31-24)18-6-5-15(11-29)7-22(18)34(25(33)35)23-20(27)9-17(10-21(23)28)32-14(2)12-30-3/h5-10,13-14,30,32H,4,12H2,1-3H3/t14-/m1/s1
InChIKeyDZARHJNCBHTFMN-CQSZACIVSA-N
MW496.95 g/mol
LogP5.67
Rot. Bonds6

About 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

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 (PubChem CID 168756942) has the molecular formula C25H23ClF2N6O and a molecular weight of 496.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID168756942
Molecular FormulaC25H23ClF2N6O
Molecular Weight496.95 g/mol
Exact Mass496.16
IUPAC Name2-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
SMILESCCN1C(=O)N(c2c(F)cc(N[C@H](C)CNC)cc2F)c2cc(C#N)ccc2-c2cc(Cl)cnc21
InChIInChI=1S/C25H23ClF2N6O/c1-4-33-24-19(8-16(26)13-31-24)18-6-5-15(11-29)7-22(18)34(25(33)35)23-20(27)9-17(10-21(23)28)32-14(2)12-30-3/h5-10,13-14,30,32H,4,12H2,1-3H3/t14-/m1/s1
InChIKeyDZARHJNCBHTFMN-CQSZACIVSA-N
XLogP5.67
TPSA84.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.95
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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
5-ethyl-6-oxo-2-(trifluoromethyl)-7H-pyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
CID 168756907
4-[(5-chloro-3-fluoro-2-pyridinyl)amino]benzonitrile
CID 79728798
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
2-fluoro-5-(pentan-2-ylamino)benzonitrile
CID 62317133
10-[(2R)-1-(methylamino)propan-2-yl]phenothiazine-2-carbonitrile
CID 67922685
4-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]benzonitrile
CID 79727723
2-[(5-cyano-2-fluorophenyl)methyl-methylamino]-N-(3,4-dichlorophenyl)acetamide
CID 18131356

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C(=O)N(c2c(F)cc(N[C@H](C)CNC)cc2F)c2cc(C#N)ccc2-c2cc(Cl)cnc21.
What is the InChIKey of 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?
The InChIKey is DZARHJNCBHTFMN-CQSZACIVSA-N. The full InChI is InChI=1S/C25H23ClF2N6O/c1-4-33-24-19(8-16(26)13-31-24)18-6-5-15(11-29)7-22(18)34(25(33)35)23-20(27)9-17(10-21(23)28)32-14(2)12-30-3/h5-10,13-14,30,32H,4,12H2,1-3H3/t14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 496.95 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168756942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).