1-[1-(cyanomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide

C24H30F2N6O4S — CID 90331671

IUPAC1-[1-(cyanomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)F)cc3)n2)CCC(N2CCC(O)CC2)CC1
InChIInChI=1S/C24H30F2N6O4S/c25-23(26)37(35,36)19-3-1-16(2-4-19)29-22-20(21(28)34)15-32(30-22)24(11-12-27)9-5-17(6-10-24)31-13-7-18(33)8-14-31/h1-4,15,17-18,23,33H,5-11,13-14H2,(H2,28,34)(H,29,30)
InChIKeySEPBKVAHZCODHG-UHFFFAOYSA-N
MW536.61 g/mol
LogP2.73
Rot. Bonds8

About 1-[1-(cyanomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide

1-[1-(cyanomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (PubChem CID 90331671) has the molecular formula C24H30F2N6O4S and a molecular weight of 536.61 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(cyanomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
PubChem CID90331671
Molecular FormulaC24H30F2N6O4S
Molecular Weight536.61 g/mol
Exact Mass536.20
IUPAC Name1-[1-(cyanomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)F)cc3)n2)CCC(N2CCC(O)CC2)CC1
InChIInChI=1S/C24H30F2N6O4S/c25-23(26)37(35,36)19-3-1-16(2-4-19)29-22-20(21(28)34)15-32(30-22)24(11-12-27)9-5-17(6-10-24)31-13-7-18(33)8-14-31/h1-4,15,17-18,23,33H,5-11,13-14H2,(H2,28,34)(H,29,30)
InChIKeySEPBKVAHZCODHG-UHFFFAOYSA-N
XLogP2.73
TPSA154.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[1-(cyanomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide with MolForge

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Related Compounds

1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89462539
1-[1-(cyanomethyl)-4-(pyridin-3-ylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90331743
1-[1-(cyanomethyl)-4-(3-hydroxyazetidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89473471
4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
CID 90331749
1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90367180
[4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl] 2,2,2-trifluoroacetate
CID 90331741
1-[1-(cyanomethyl)-4-(cyclohexylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462330
1-[4-(cyanomethyl)-1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89473423
1-[1-(cyanomethyl)-4-[(4-hydroxyphenyl)methyl]cyclohexyl]-3-[4-(difluoromethylsulfinyl)anilino]pyrazole-4-carboxamide;hydrate
CID 157346569
3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid
CID 123625273
1-[4-(cyanomethyl)-1-pyridin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71535412
3-anilino-1-[1-(benzenesulfonyl)-3-(cyanomethyl)azetidin-3-yl]pyrazole-4-carboxamide
CID 89473629

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[1-(cyanomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (CID 90331671) is 1-[1-(cyanomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-(cyanomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-(cyanomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)F)cc3)n2)CCC(N2CCC(O)CC2)CC1.
What is the InChIKey of 1-[1-(cyanomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The InChIKey is SEPBKVAHZCODHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N6O4S/c25-23(26)37(35,36)19-3-1-16(2-4-19)29-22-20(21(28)34)15-32(30-22)24(11-12-27)9-5-17(6-10-24)31-13-7-18(33)8-14-31/h1-4,15,17-18,23,33H,5-11,13-14H2,(H2,28,34)(H,29,30).
What are the key properties of 1-[1-(cyanomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
1-[1-(cyanomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide has a molecular weight of 536.61 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyanomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 90331671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).