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

C24H28F4N6O3S — CID 89462235

IUPAC1-[1-(cyanomethyl)-4-(4,4-difluoropiperidin-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(F)(F)CC2)CC1
InChIInChI=1S/C24H28F4N6O3S/c25-22(26)38(36,37)18-3-1-16(2-4-18)31-21-19(20(30)35)15-34(32-21)23(9-12-29)7-5-17(6-8-23)33-13-10-24(27,28)11-14-33/h1-4,15,17,22H,5-11,13-14H2,(H2,30,35)(H,31,32)
InChIKeyGYSAXDBJNHZIQI-UHFFFAOYSA-N
MW556.59 g/mol
LogP4.00
Rot. Bonds8

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

1-[1-(cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (PubChem CID 89462235) has the molecular formula C24H28F4N6O3S and a molecular weight of 556.59 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
PubChem CID89462235
Molecular FormulaC24H28F4N6O3S
Molecular Weight556.59 g/mol
Exact Mass556.19
IUPAC Name1-[1-(cyanomethyl)-4-(4,4-difluoropiperidin-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(F)(F)CC2)CC1
InChIInChI=1S/C24H28F4N6O3S/c25-22(26)38(36,37)18-3-1-16(2-4-18)31-21-19(20(30)35)15-34(32-21)23(9-12-29)7-5-17(6-8-23)33-13-10-24(27,28)11-14-33/h1-4,15,17,22H,5-11,13-14H2,(H2,30,35)(H,31,32)
InChIKeyGYSAXDBJNHZIQI-UHFFFAOYSA-N
XLogP4.00
TPSA134.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[1-(cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (CID 89462235) is 1-[1-(cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-(cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-(cyanomethyl)-4-(4,4-difluoropiperidin-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(F)(F)CC2)CC1.
What is the InChIKey of 1-[1-(cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The InChIKey is GYSAXDBJNHZIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4N6O3S/c25-22(26)38(36,37)18-3-1-16(2-4-18)31-21-19(20(30)35)15-34(32-21)23(9-12-29)7-5-17(6-8-23)33-13-10-24(27,28)11-14-33/h1-4,15,17,22H,5-11,13-14H2,(H2,30,35)(H,31,32).
What are the key properties of 1-[1-(cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
1-[1-(cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide has a molecular weight of 556.59 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 89462235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).