1-[1-(cyanomethyl)-4-[methyl(2-methylsulfonylethyl)amino]cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C22H29FN6O3S — CID 89462407

IUPAC1-[1-(cyanomethyl)-4-[methyl(2-methylsulfonylethyl)amino]cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCN(CCS(C)(=O)=O)C1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C22H29FN6O3S/c1-28(13-14-33(2,31)32)18-7-9-22(10-8-18,11-12-24)29-15-19(20(25)30)21(27-29)26-17-5-3-16(23)4-6-17/h3-6,15,18H,7-11,13-14H2,1-2H3,(H2,25,30)(H,26,27)
InChIKeyJWLZOVZWNKEQKQ-UHFFFAOYSA-N
MW476.58 g/mol
LogP2.39
Rot. Bonds9

About 1-[1-(cyanomethyl)-4-[methyl(2-methylsulfonylethyl)amino]cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[1-(cyanomethyl)-4-[methyl(2-methylsulfonylethyl)amino]cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 89462407) has the molecular formula C22H29FN6O3S and a molecular weight of 476.58 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)-4-[methyl(2-methylsulfonylethyl)amino]cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(cyanomethyl)-4-[methyl(2-methylsulfonylethyl)amino]cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID89462407
Molecular FormulaC22H29FN6O3S
Molecular Weight476.58 g/mol
Exact Mass476.20
IUPAC Name1-[1-(cyanomethyl)-4-[methyl(2-methylsulfonylethyl)amino]cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCN(CCS(C)(=O)=O)C1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C22H29FN6O3S/c1-28(13-14-33(2,31)32)18-7-9-22(10-8-18,11-12-24)29-15-19(20(25)30)21(27-29)26-17-5-3-16(23)4-6-17/h3-6,15,18H,7-11,13-14H2,1-2H3,(H2,25,30)(H,26,27)
InChIKeyJWLZOVZWNKEQKQ-UHFFFAOYSA-N
XLogP2.39
TPSA134.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.39
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-[methyl(2-methylsulfonylethyl)amino]cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[1-(cyanomethyl)-4-[methyl(2-methylsulfonylethyl)amino]cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 89462407) is 1-[1-(cyanomethyl)-4-[methyl(2-methylsulfonylethyl)amino]cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-(cyanomethyl)-4-[methyl(2-methylsulfonylethyl)amino]cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-(cyanomethyl)-4-[methyl(2-methylsulfonylethyl)amino]cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is CN(CCS(C)(=O)=O)C1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC1.
What is the InChIKey of 1-[1-(cyanomethyl)-4-[methyl(2-methylsulfonylethyl)amino]cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is JWLZOVZWNKEQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O3S/c1-28(13-14-33(2,31)32)18-7-9-22(10-8-18,11-12-24)29-15-19(20(25)30)21(27-29)26-17-5-3-16(23)4-6-17/h3-6,15,18H,7-11,13-14H2,1-2H3,(H2,25,30)(H,26,27).
What are the key properties of 1-[1-(cyanomethyl)-4-[methyl(2-methylsulfonylethyl)amino]cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[1-(cyanomethyl)-4-[methyl(2-methylsulfonylethyl)amino]cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 476.58 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyanomethyl)-4-[methyl(2-methylsulfonylethyl)amino]cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 89462407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).