1-[1-(cyanomethyl)-4-(oxan-4-ylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide

C24H30F2N6O4S — CID 89462413

IUPAC1-[1-(cyanomethyl)-4-(oxan-4-ylamino)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(NC2CCOCC2)CC1
InChIInChI=1S/C24H30F2N6O4S/c25-23(26)37(34,35)19-3-1-16(2-4-19)30-22-20(21(28)33)15-32(31-22)24(11-12-27)9-5-17(6-10-24)29-18-7-13-36-14-8-18/h1-4,15,17-18,23,29H,5-11,13-14H2,(H2,28,33)(H,30,31)
InChIKeyYPXZUZXWJOOJLZ-UHFFFAOYSA-N
MW536.61 g/mol
LogP3.04
Rot. Bonds9

About 1-[1-(cyanomethyl)-4-(oxan-4-ylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide

1-[1-(cyanomethyl)-4-(oxan-4-ylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (PubChem CID 89462413) has the molecular formula C24H30F2N6O4S and a molecular weight of 536.61 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)-4-(oxan-4-ylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(cyanomethyl)-4-(oxan-4-ylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
PubChem CID89462413
Molecular FormulaC24H30F2N6O4S
Molecular Weight536.61 g/mol
Exact Mass536.20
IUPAC Name1-[1-(cyanomethyl)-4-(oxan-4-ylamino)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(NC2CCOCC2)CC1
InChIInChI=1S/C24H30F2N6O4S/c25-23(26)37(34,35)19-3-1-16(2-4-19)30-22-20(21(28)33)15-32(31-22)24(11-12-27)9-5-17(6-10-24)29-18-7-13-36-14-8-18/h1-4,15,17-18,23,29H,5-11,13-14H2,(H2,28,33)(H,30,31)
InChIKeyYPXZUZXWJOOJLZ-UHFFFAOYSA-N
XLogP3.04
TPSA152.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethyl)-4-(oxan-4-ylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[1-(cyanomethyl)-4-(oxan-4-ylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (CID 89462413) is 1-[1-(cyanomethyl)-4-(oxan-4-ylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-(cyanomethyl)-4-(oxan-4-ylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-(cyanomethyl)-4-(oxan-4-ylamino)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(NC2CCOCC2)CC1.
What is the InChIKey of 1-[1-(cyanomethyl)-4-(oxan-4-ylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The InChIKey is YPXZUZXWJOOJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N6O4S/c25-23(26)37(34,35)19-3-1-16(2-4-19)30-22-20(21(28)33)15-32(31-22)24(11-12-27)9-5-17(6-10-24)29-18-7-13-36-14-8-18/h1-4,15,17-18,23,29H,5-11,13-14H2,(H2,28,33)(H,30,31).
What are the key properties of 1-[1-(cyanomethyl)-4-(oxan-4-ylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
1-[1-(cyanomethyl)-4-(oxan-4-ylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide has a molecular weight of 536.61 g/mol, XLogP of 3.04, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyanomethyl)-4-(oxan-4-ylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 89462413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).