4-[1-[2,4-dimethyl-5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile

C30H33FN4O — CID 134513259

IUPAC4-[1-[2,4-dimethyl-5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile
SMILESCc1cc(C)c(-c2ccc(N(C)C(C)C)nc2)cc1C(=O)N1CCC(F)(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C30H33FN4O/c1-20(2)34(5)28-11-8-24(19-33-28)26-17-27(22(4)16-21(26)3)29(36)35-14-12-30(31,13-15-35)25-9-6-23(18-32)7-10-25/h6-11,16-17,19-20H,12-15H2,1-5H3
InChIKeyFAPYRFGIMNXRGH-UHFFFAOYSA-N
MW484.62 g/mol
LogP6.18
Rot. Bonds5

About 4-[1-[2,4-dimethyl-5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile

4-[1-[2,4-dimethyl-5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile (PubChem CID 134513259) has the molecular formula C30H33FN4O and a molecular weight of 484.62 g/mol. Its IUPAC name is 4-[1-[2,4-dimethyl-5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[2,4-dimethyl-5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile
PubChem CID134513259
Molecular FormulaC30H33FN4O
Molecular Weight484.62 g/mol
Exact Mass484.26
IUPAC Name4-[1-[2,4-dimethyl-5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile
SMILESCc1cc(C)c(-c2ccc(N(C)C(C)C)nc2)cc1C(=O)N1CCC(F)(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C30H33FN4O/c1-20(2)34(5)28-11-8-24(19-33-28)26-17-27(22(4)16-21(26)3)29(36)35-14-12-30(31,13-15-35)25-9-6-23(18-32)7-10-25/h6-11,16-17,19-20H,12-15H2,1-5H3
InChIKeyFAPYRFGIMNXRGH-UHFFFAOYSA-N
XLogP6.18
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[5-(2-butyl-1H-imidazol-5-yl)-4-cyclobutyl-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile
CID 134513333
4-[1-[5-(4-chloro-1H-pyrazol-5-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile
CID 90066721
6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]pyridine-3-carboxamide
CID 121276337
2-(azetidin-1-yl)-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-methylphenyl]pyrimidine-5-carboxamide
CID 70872231
N-[5-[4-(4-cyanophenyl)-4-fluoropiperidin-1-yl]-2,4-dimethylphenyl]-6-[2-methoxyethyl(methyl)amino]pyridine-3-carboxamide
CID 130216613
oxolan-3-yl N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate
CID 77466261
azetidine;6-(azetidin-1-yl)-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide;6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide;hydrochloride
CID 159701231
4-[1-[2,4-dimethyl-5-[2-methyl-1-[[(E)-1-(oxan-4-yl)prop-1-enyl]amino]prop-1-enyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile
CID 155312990
4-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 175864137
4-[3-fluoro-1-[5-[2-(isocyanomethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
CID 123559143
5-amino-2-ethyl-4-methylbenzoic acid;4-[1-(5-amino-2-ethyl-4-methylbenzoyl)-4-fluoropiperidin-4-yl]benzonitrile;4-(4-fluoropiperidin-4-yl)benzonitrile;methane
CID 161393599
6-(azetidin-1-yl)-N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide
CID 129101603

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2,4-dimethyl-5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[2,4-dimethyl-5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile (CID 134513259) is 4-[1-[2,4-dimethyl-5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[2,4-dimethyl-5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[2,4-dimethyl-5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile is Cc1cc(C)c(-c2ccc(N(C)C(C)C)nc2)cc1C(=O)N1CCC(F)(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[1-[2,4-dimethyl-5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile?
The InChIKey is FAPYRFGIMNXRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O/c1-20(2)34(5)28-11-8-24(19-33-28)26-17-27(22(4)16-21(26)3)29(36)35-14-12-30(31,13-15-35)25-9-6-23(18-32)7-10-25/h6-11,16-17,19-20H,12-15H2,1-5H3.
What are the key properties of 4-[1-[2,4-dimethyl-5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile?
4-[1-[2,4-dimethyl-5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile has a molecular weight of 484.62 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2,4-dimethyl-5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile is sourced from PubChem (CID 134513259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).