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

C25H26F2N6O4S — CID 89462369

IUPAC1-[1-(cyanomethyl)-4-(4-hydroxyanilino)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(Nc2ccc(O)cc2)CC1
InChIInChI=1S/C25H26F2N6O4S/c26-24(27)38(36,37)20-7-3-17(4-8-20)31-23-21(22(29)35)15-33(32-23)25(13-14-28)11-9-18(10-12-25)30-16-1-5-19(34)6-2-16/h1-8,15,18,24,30,34H,9-13H2,(H2,29,35)(H,31,32)
InChIKeyKVSYTHIGBDMEPX-UHFFFAOYSA-N
MW544.58 g/mol
LogP4.09
Rot. Bonds9

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

1-[1-(cyanomethyl)-4-(4-hydroxyanilino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (PubChem CID 89462369) has the molecular formula C25H26F2N6O4S and a molecular weight of 544.58 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)-4-(4-hydroxyanilino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(cyanomethyl)-4-(4-hydroxyanilino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
PubChem CID89462369
Molecular FormulaC25H26F2N6O4S
Molecular Weight544.58 g/mol
Exact Mass544.17
IUPAC Name1-[1-(cyanomethyl)-4-(4-hydroxyanilino)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(Nc2ccc(O)cc2)CC1
InChIInChI=1S/C25H26F2N6O4S/c26-24(27)38(36,37)20-7-3-17(4-8-20)31-23-21(22(29)35)15-33(32-23)25(13-14-28)11-9-18(10-12-25)30-16-1-5-19(34)6-2-16/h1-8,15,18,24,30,34H,9-13H2,(H2,29,35)(H,31,32)
InChIKeyKVSYTHIGBDMEPX-UHFFFAOYSA-N
XLogP4.09
TPSA163.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.58
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethyl)-4-(4-hydroxyanilino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[1-(cyanomethyl)-4-(4-hydroxyanilino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (CID 89462369) is 1-[1-(cyanomethyl)-4-(4-hydroxyanilino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-(cyanomethyl)-4-(4-hydroxyanilino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-(cyanomethyl)-4-(4-hydroxyanilino)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(Nc2ccc(O)cc2)CC1.
What is the InChIKey of 1-[1-(cyanomethyl)-4-(4-hydroxyanilino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The InChIKey is KVSYTHIGBDMEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O4S/c26-24(27)38(36,37)20-7-3-17(4-8-20)31-23-21(22(29)35)15-33(32-23)25(13-14-28)11-9-18(10-12-25)30-16-1-5-19(34)6-2-16/h1-8,15,18,24,30,34H,9-13H2,(H2,29,35)(H,31,32).
What are the key properties of 1-[1-(cyanomethyl)-4-(4-hydroxyanilino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
1-[1-(cyanomethyl)-4-(4-hydroxyanilino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide has a molecular weight of 544.58 g/mol, XLogP of 4.09, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyanomethyl)-4-(4-hydroxyanilino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 89462369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).