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

C28H25F5N6O2 — CID 168756841

IUPAC7-[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
SMILESCCN1C(=O)N(c2c(F)cc(NCCN[C@@H]3CC[C@@H]3O)cc2F)c2cc(C#N)ccc2-c2cc(C(F)(F)F)cnc21
InChIInChI=1S/C28H25F5N6O2/c1-2-38-26-19(10-16(14-37-26)28(31,32)33)18-4-3-15(13-34)9-23(18)39(27(38)41)25-20(29)11-17(12-21(25)30)35-7-8-36-22-5-6-24(22)40/h3-4,9-12,14,22,24,35-36,40H,2,5-8H2,1H3/t22-,24+/m1/s1
InChIKeyXJRVTNKGOBDHCZ-VWNXMTODSA-N
MW572.54 g/mol
LogP5.54
Rot. Bonds7

About 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

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 (PubChem CID 168756841) has the molecular formula C28H25F5N6O2 and a molecular weight of 572.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID168756841
Molecular FormulaC28H25F5N6O2
Molecular Weight572.54 g/mol
Exact Mass572.20
IUPAC Name7-[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
SMILESCCN1C(=O)N(c2c(F)cc(NCCN[C@@H]3CC[C@@H]3O)cc2F)c2cc(C#N)ccc2-c2cc(C(F)(F)F)cnc21
InChIInChI=1S/C28H25F5N6O2/c1-2-38-26-19(10-16(14-37-26)28(31,32)33)18-4-3-15(13-34)9-23(18)39(27(38)41)25-20(29)11-17(12-21(25)30)35-7-8-36-22-5-6-24(22)40/h3-4,9-12,14,22,24,35-36,40H,2,5-8H2,1H3/t22-,24+/m1/s1
InChIKeyXJRVTNKGOBDHCZ-VWNXMTODSA-N
XLogP5.54
TPSA104.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.54
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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-[[(2R)-1-(methylamino)propan-2-yl]amino]phenyl]-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
CID 168756942
5-ethyl-6-oxo-2-(trifluoromethyl)-7H-pyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
CID 168756907
tert-butyl (10R)-8-ethyl-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 166082675
4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile
CID 8908387
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide
CID 55779683
3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzonitrile
CID 126697855
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-cyanophenyl)sulfonylpiperidine-4-carboxamide
CID 112839154
8,12-di(propan-2-yl)-5-(trifluoromethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 167173828
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-methylpropanenitrile
CID 1478430
2-(4-cyano-2-fluorophenyl)sulfanyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 59662615

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C(=O)N(c2c(F)cc(NCCN[C@@H]3CC[C@@H]3O)cc2F)c2cc(C#N)ccc2-c2cc(C(F)(F)F)cnc21.
What is the InChIKey of 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?
The InChIKey is XJRVTNKGOBDHCZ-VWNXMTODSA-N. The full InChI is InChI=1S/C28H25F5N6O2/c1-2-38-26-19(10-16(14-37-26)28(31,32)33)18-4-3-15(13-34)9-23(18)39(27(38)41)25-20(29)11-17(12-21(25)30)35-7-8-36-22-5-6-24(22)40/h3-4,9-12,14,22,24,35-36,40H,2,5-8H2,1H3/t22-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 572.54 g/mol, XLogP of 5.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168756841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).