4-[(4S)-6-(4-aminocyclohexyl)-3-(4-cyclopropylphenyl)-4-methyl-5-oxo-4H-pyridin-2-yl]-2-fluorobenzonitrile

C28H28FN3O — CID 146626794

IUPAC4-[(4S)-6-(4-aminocyclohexyl)-3-(4-cyclopropylphenyl)-4-methyl-5-oxo-4H-pyridin-2-yl]-2-fluorobenzonitrile
SMILESC[C@@H]1C(=O)C(C2CCC(N)CC2)=NC(c2ccc(C#N)c(F)c2)=C1c1ccc(C2CC2)cc1
InChIInChI=1S/C28H28FN3O/c1-16-25(19-6-4-18(5-7-19)17-2-3-17)26(21-8-9-22(15-30)24(29)14-21)32-27(28(16)33)20-10-12-23(31)13-11-20/h4-9,14,16-17,20,23H,2-3,10-13,31H2,1H3/t16-,20?,23?/m0/s1
InChIKeyCBDJLWUALASZBV-LIEIEOFGSA-N
MW441.55 g/mol
LogP5.62
Rot. Bonds4

About 4-[(4S)-6-(4-aminocyclohexyl)-3-(4-cyclopropylphenyl)-4-methyl-5-oxo-4H-pyridin-2-yl]-2-fluorobenzonitrile

4-[(4S)-6-(4-aminocyclohexyl)-3-(4-cyclopropylphenyl)-4-methyl-5-oxo-4H-pyridin-2-yl]-2-fluorobenzonitrile (PubChem CID 146626794) has the molecular formula C28H28FN3O and a molecular weight of 441.55 g/mol. Its IUPAC name is 4-[(4S)-6-(4-aminocyclohexyl)-3-(4-cyclopropylphenyl)-4-methyl-5-oxo-4H-pyridin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(4S)-6-(4-aminocyclohexyl)-3-(4-cyclopropylphenyl)-4-methyl-5-oxo-4H-pyridin-2-yl]-2-fluorobenzonitrile
PubChem CID146626794
Molecular FormulaC28H28FN3O
Molecular Weight441.55 g/mol
Exact Mass441.22
IUPAC Name4-[(4S)-6-(4-aminocyclohexyl)-3-(4-cyclopropylphenyl)-4-methyl-5-oxo-4H-pyridin-2-yl]-2-fluorobenzonitrile
SMILESC[C@@H]1C(=O)C(C2CCC(N)CC2)=NC(c2ccc(C#N)c(F)c2)=C1c1ccc(C2CC2)cc1
InChIInChI=1S/C28H28FN3O/c1-16-25(19-6-4-18(5-7-19)17-2-3-17)26(21-8-9-22(15-30)24(29)14-21)32-27(28(16)33)20-10-12-23(31)13-11-20/h4-9,14,16-17,20,23H,2-3,10-13,31H2,1H3/t16-,20?,23?/m0/s1
InChIKeyCBDJLWUALASZBV-LIEIEOFGSA-N
XLogP5.62
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[6-(4-propylcyclohexyl)naphthalen-2-yl]benzonitrile
CID 20603170
4-[1-(4-cyclopropylphenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
CID 139324329
4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorobenzonitrile
CID 139818205
2-fluoro-4-(4-fluorocyclohexyl)benzonitrile
CID 18344277
(4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate
CID 21344294
2-(4-cyano-3-fluorophenyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzoic acid
CID 67915187
3-[2-fluoro-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]prop-2-ynenitrile
CID 54381064
2-fluoro-4-[4-[4-(5-fluoropent-4-enyl)cyclohexyl]phenyl]benzonitrile
CID 54368056
[4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate
CID 102413899
4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 70382865
4-[3-(3-aminopiperidine-1-carbonyl)-1-(4-cyclopropyl-2-fluorophenyl)pyrazol-5-yl]-2-fluorobenzonitrile
CID 155483792
4-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]-2-fluorobenzonitrile
CID 139823028

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-6-(4-aminocyclohexyl)-3-(4-cyclopropylphenyl)-4-methyl-5-oxo-4H-pyridin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[(4S)-6-(4-aminocyclohexyl)-3-(4-cyclopropylphenyl)-4-methyl-5-oxo-4H-pyridin-2-yl]-2-fluorobenzonitrile (CID 146626794) is 4-[(4S)-6-(4-aminocyclohexyl)-3-(4-cyclopropylphenyl)-4-methyl-5-oxo-4H-pyridin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(4S)-6-(4-aminocyclohexyl)-3-(4-cyclopropylphenyl)-4-methyl-5-oxo-4H-pyridin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[(4S)-6-(4-aminocyclohexyl)-3-(4-cyclopropylphenyl)-4-methyl-5-oxo-4H-pyridin-2-yl]-2-fluorobenzonitrile is C[C@@H]1C(=O)C(C2CCC(N)CC2)=NC(c2ccc(C#N)c(F)c2)=C1c1ccc(C2CC2)cc1.
What is the InChIKey of 4-[(4S)-6-(4-aminocyclohexyl)-3-(4-cyclopropylphenyl)-4-methyl-5-oxo-4H-pyridin-2-yl]-2-fluorobenzonitrile?
The InChIKey is CBDJLWUALASZBV-LIEIEOFGSA-N. The full InChI is InChI=1S/C28H28FN3O/c1-16-25(19-6-4-18(5-7-19)17-2-3-17)26(21-8-9-22(15-30)24(29)14-21)32-27(28(16)33)20-10-12-23(31)13-11-20/h4-9,14,16-17,20,23H,2-3,10-13,31H2,1H3/t16-,20?,23?/m0/s1.
What are the key properties of 4-[(4S)-6-(4-aminocyclohexyl)-3-(4-cyclopropylphenyl)-4-methyl-5-oxo-4H-pyridin-2-yl]-2-fluorobenzonitrile?
4-[(4S)-6-(4-aminocyclohexyl)-3-(4-cyclopropylphenyl)-4-methyl-5-oxo-4H-pyridin-2-yl]-2-fluorobenzonitrile has a molecular weight of 441.55 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-6-(4-aminocyclohexyl)-3-(4-cyclopropylphenyl)-4-methyl-5-oxo-4H-pyridin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 146626794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).