1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide

C21H23F5N6O3S — CID 89462451

IUPAC1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)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(NCC(F)(F)F)CC1
InChIInChI=1S/C21H23F5N6O3S/c22-19(23)36(34,35)15-3-1-14(2-4-15)30-18-16(17(28)33)11-32(31-18)20(9-10-27)7-5-13(6-8-20)29-12-21(24,25)26/h1-4,11,13,19,29H,5-9,12H2,(H2,28,33)(H,30,31)
InChIKeyVOKPAWXVWAEYQS-UHFFFAOYSA-N
MW534.51 g/mol
LogP3.43
Rot. Bonds9

About 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide

1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (PubChem CID 89462451) has the molecular formula C21H23F5N6O3S and a molecular weight of 534.51 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
PubChem CID89462451
Molecular FormulaC21H23F5N6O3S
Molecular Weight534.51 g/mol
Exact Mass534.15
IUPAC Name1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)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(NCC(F)(F)F)CC1
InChIInChI=1S/C21H23F5N6O3S/c22-19(23)36(34,35)15-3-1-14(2-4-15)30-18-16(17(28)33)11-32(31-18)20(9-10-27)7-5-13(6-8-20)29-12-21(24,25)26/h1-4,11,13,19,29H,5-9,12H2,(H2,28,33)(H,30,31)
InChIKeyVOKPAWXVWAEYQS-UHFFFAOYSA-N
XLogP3.43
TPSA142.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.51
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (CID 89462451) is 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)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(NCC(F)(F)F)CC1.
What is the InChIKey of 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The InChIKey is VOKPAWXVWAEYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F5N6O3S/c22-19(23)36(34,35)15-3-1-14(2-4-15)30-18-16(17(28)33)11-32(31-18)20(9-10-27)7-5-13(6-8-20)29-12-21(24,25)26/h1-4,11,13,19,29H,5-9,12H2,(H2,28,33)(H,30,31).
What are the key properties of 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide has a molecular weight of 534.51 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 89462451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).