1-(2-cyano-4-piperidin-1-ylcyclohexyl)-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide

C24H29F3N6O2 — CID 123217727

IUPAC1-(2-cyano-4-piperidin-1-ylcyclohexyl)-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide
SMILESN#CC1CC(N2CCCCC2)CCC1n1cc(C(N)=O)c(Nc2ccc(C(O)C(F)(F)F)cc2)n1
InChIInChI=1S/C24H29F3N6O2/c25-24(26,27)21(34)15-4-6-17(7-5-15)30-23-19(22(29)35)14-33(31-23)20-9-8-18(12-16(20)13-28)32-10-2-1-3-11-32/h4-7,14,16,18,20-21,34H,1-3,8-12H2,(H2,29,35)(H,30,31)
InChIKeyBDWCYVWVMQCXPR-UHFFFAOYSA-N
MW490.53 g/mol
LogP4.04
Rot. Bonds6

About 1-(2-cyano-4-piperidin-1-ylcyclohexyl)-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide

1-(2-cyano-4-piperidin-1-ylcyclohexyl)-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide (PubChem CID 123217727) has the molecular formula C24H29F3N6O2 and a molecular weight of 490.53 g/mol. Its IUPAC name is 1-(2-cyano-4-piperidin-1-ylcyclohexyl)-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyano-4-piperidin-1-ylcyclohexyl)-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide
PubChem CID123217727
Molecular FormulaC24H29F3N6O2
Molecular Weight490.53 g/mol
Exact Mass490.23
IUPAC Name1-(2-cyano-4-piperidin-1-ylcyclohexyl)-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide
SMILESN#CC1CC(N2CCCCC2)CCC1n1cc(C(N)=O)c(Nc2ccc(C(O)C(F)(F)F)cc2)n1
InChIInChI=1S/C24H29F3N6O2/c25-24(26,27)21(34)15-4-6-17(7-5-15)30-23-19(22(29)35)14-33(31-23)20-9-8-18(12-16(20)13-28)32-10-2-1-3-11-32/h4-7,14,16,18,20-21,34H,1-3,8-12H2,(H2,29,35)(H,30,31)
InChIKeyBDWCYVWVMQCXPR-UHFFFAOYSA-N
XLogP4.04
TPSA120.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2S,4S)-2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
CID 144556304
1-[(1S,2S,4R)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
CID 89471505
1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 90355345
1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide
CID 78090774
1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide
CID 71506866
1-cyclohexyl-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide
CID 130284308
1-[(1S,2S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide
CID 89471508
2-[4-[[1-[(1S,2S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-4-carbamoylpyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid
CID 89471153
1-[2-cyano-4-(3-fluoroazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 71536655
1-[4-(2-azaspiro[3.3]heptan-2-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 89464325
1-[(1S,2S,4R)-2-cyano-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 90367286
1-[(1S,4R)-2-cyano-4-hydroxycyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130284723

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-piperidin-1-ylcyclohexyl)-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-(2-cyano-4-piperidin-1-ylcyclohexyl)-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide (CID 123217727) is 1-(2-cyano-4-piperidin-1-ylcyclohexyl)-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-cyano-4-piperidin-1-ylcyclohexyl)-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-cyano-4-piperidin-1-ylcyclohexyl)-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide is N#CC1CC(N2CCCCC2)CCC1n1cc(C(N)=O)c(Nc2ccc(C(O)C(F)(F)F)cc2)n1.
What is the InChIKey of 1-(2-cyano-4-piperidin-1-ylcyclohexyl)-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide?
The InChIKey is BDWCYVWVMQCXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O2/c25-24(26,27)21(34)15-4-6-17(7-5-15)30-23-19(22(29)35)14-33(31-23)20-9-8-18(12-16(20)13-28)32-10-2-1-3-11-32/h4-7,14,16,18,20-21,34H,1-3,8-12H2,(H2,29,35)(H,30,31).
What are the key properties of 1-(2-cyano-4-piperidin-1-ylcyclohexyl)-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide?
1-(2-cyano-4-piperidin-1-ylcyclohexyl)-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide has a molecular weight of 490.53 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4-piperidin-1-ylcyclohexyl)-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 123217727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).