(3S,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide

C25H28F4N6O — CID 66990661

IUPAC(3S,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCNc1nc(-c2ccc(C#N)c(F)c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C(F)(F)F)n1
InChIInChI=1S/C25H28F4N6O/c1-31-24-33-20(15-7-8-16(13-30)19(26)11-15)12-22(34-24)35-14-17(9-10-21(35)25(27,28)29)23(36)32-18-5-3-2-4-6-18/h7-8,11-12,17-18,21H,2-6,9-10,14H2,1H3,(H,32,36)(H,31,33,34)/t17-,21-/m0/s1
InChIKeyPGFHCPNZYXCUPZ-UWJYYQICSA-N
MW504.53 g/mol
LogP4.79
Rot. Bonds5

About (3S,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide

(3S,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 66990661) has the molecular formula C25H28F4N6O and a molecular weight of 504.53 g/mol. Its IUPAC name is (3S,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID66990661
Molecular FormulaC25H28F4N6O
Molecular Weight504.53 g/mol
Exact Mass504.23
IUPAC Name(3S,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCNc1nc(-c2ccc(C#N)c(F)c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C(F)(F)F)n1
InChIInChI=1S/C25H28F4N6O/c1-31-24-33-20(15-7-8-16(13-30)19(26)11-15)12-22(34-24)35-14-17(9-10-21(35)25(27,28)29)23(36)32-18-5-3-2-4-6-18/h7-8,11-12,17-18,21H,2-6,9-10,14H2,1H3,(H,32,36)(H,31,33,34)/t17-,21-/m0/s1
InChIKeyPGFHCPNZYXCUPZ-UWJYYQICSA-N
XLogP4.79
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
CID 58504613
tert-butyl N-[(3R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 58504568
(3S,6S)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-methylpiperidine-3-carboxamide
CID 73265231
tert-butyl-[(3R,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamic acid
CID 66990817
[(3R,5R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamic acid
CID 118273241
4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile
CID 58504604
(3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-N-cyclopentyl-6-methylpiperidine-3-carboxamide
CID 89065923
2-fluoro-4-[6-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]benzonitrile
CID 58504779
1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidine-3-carboxylic acid
CID 75631175
(3S,6S)-1-[4-amino-6-(3-amino-1H-indazol-6-yl)-1,3,5-triazin-2-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
CID 46856245
tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 76806940
1-[1-[6-(4-cyano-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexyl]-6-(trifluoromethyl)piperidine-3-carboxamide
CID 90751021

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of (3S,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide (CID 66990661) is (3S,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide is CNc1nc(-c2ccc(C#N)c(F)c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C(F)(F)F)n1.
What is the InChIKey of (3S,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is PGFHCPNZYXCUPZ-UWJYYQICSA-N. The full InChI is InChI=1S/C25H28F4N6O/c1-31-24-33-20(15-7-8-16(13-30)19(26)11-15)12-22(34-24)35-14-17(9-10-21(35)25(27,28)29)23(36)32-18-5-3-2-4-6-18/h7-8,11-12,17-18,21H,2-6,9-10,14H2,1H3,(H,32,36)(H,31,33,34)/t17-,21-/m0/s1.
What are the key properties of (3S,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide?
(3S,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 504.53 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 66990661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).