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

C24H25F2N7O3S — CID 90331743

IUPAC1-[1-(cyanomethyl)-4-(pyridin-3-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(Nc2cccnc2)CC1
InChIInChI=1S/C24H25F2N7O3S/c25-23(26)37(35,36)19-5-3-16(4-6-19)31-22-20(21(28)34)15-33(32-22)24(11-12-27)9-7-17(8-10-24)30-18-2-1-13-29-14-18/h1-6,13-15,17,23,30H,7-11H2,(H2,28,34)(H,31,32)
InChIKeyWEUOPBAZONOZFB-UHFFFAOYSA-N
MW529.57 g/mol
LogP3.78
Rot. Bonds9

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

1-[1-(cyanomethyl)-4-(pyridin-3-ylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (PubChem CID 90331743) has the molecular formula C24H25F2N7O3S and a molecular weight of 529.57 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)-4-(pyridin-3-ylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(cyanomethyl)-4-(pyridin-3-ylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
PubChem CID90331743
Molecular FormulaC24H25F2N7O3S
Molecular Weight529.57 g/mol
Exact Mass529.17
IUPAC Name1-[1-(cyanomethyl)-4-(pyridin-3-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(Nc2cccnc2)CC1
InChIInChI=1S/C24H25F2N7O3S/c25-23(26)37(35,36)19-5-3-16(4-6-19)31-22-20(21(28)34)15-33(32-22)24(11-12-27)9-7-17(8-10-24)30-18-2-1-13-29-14-18/h1-6,13-15,17,23,30H,7-11H2,(H2,28,34)(H,31,32)
InChIKeyWEUOPBAZONOZFB-UHFFFAOYSA-N
XLogP3.78
TPSA155.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[1-(cyanomethyl)-4-(pyridin-3-ylamino)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-(4-hydroxypiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90331671
1-[1-(cyanomethyl)-4-(cyclohexylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462330
1-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462000
pyridin-3-ylmethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate
CID 89473449
4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
CID 90331749
1-[4-(cyanomethyl)-1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89473423
1-[1-(cyanomethyl)-4-(3-hydroxyazetidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89473471
3-anilino-1-[1-(benzenesulfonyl)-3-(cyanomethyl)azetidin-3-yl]pyrazole-4-carboxamide
CID 89473629
[4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl] 2,2,2-trifluoroacetate
CID 90331741
1-[1-(cyanomethyl)-4-[(4-hydroxyphenyl)methyl]cyclohexyl]-3-[4-(difluoromethylsulfinyl)anilino]pyrazole-4-carboxamide;hydrate
CID 157346569
cyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473742

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethyl)-4-(pyridin-3-ylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[1-(cyanomethyl)-4-(pyridin-3-ylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (CID 90331743) is 1-[1-(cyanomethyl)-4-(pyridin-3-ylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-(cyanomethyl)-4-(pyridin-3-ylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-(cyanomethyl)-4-(pyridin-3-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(Nc2cccnc2)CC1.
What is the InChIKey of 1-[1-(cyanomethyl)-4-(pyridin-3-ylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The InChIKey is WEUOPBAZONOZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7O3S/c25-23(26)37(35,36)19-5-3-16(4-6-19)31-22-20(21(28)34)15-33(32-22)24(11-12-27)9-7-17(8-10-24)30-18-2-1-13-29-14-18/h1-6,13-15,17,23,30H,7-11H2,(H2,28,34)(H,31,32).
What are the key properties of 1-[1-(cyanomethyl)-4-(pyridin-3-ylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
1-[1-(cyanomethyl)-4-(pyridin-3-ylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide has a molecular weight of 529.57 g/mol, XLogP of 3.78, 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-(pyridin-3-ylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 90331743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).