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

C19H22F2N6O3S — CID 89473767

IUPAC1-[4-amino-1-(cyanomethyl)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(N)CC1
InChIInChI=1S/C19H22F2N6O3S/c20-18(21)31(29,30)14-3-1-13(2-4-14)25-17-15(16(24)28)11-27(26-17)19(9-10-22)7-5-12(23)6-8-19/h1-4,11-12,18H,5-9,23H2,(H2,24,28)(H,25,26)
InChIKeyWYMJIXNOPKYSFV-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.23
Rot. Bonds7

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

1-[4-amino-1-(cyanomethyl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (PubChem CID 89473767) has the molecular formula C19H22F2N6O3S and a molecular weight of 452.49 g/mol. Its IUPAC name is 1-[4-amino-1-(cyanomethyl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-amino-1-(cyanomethyl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
PubChem CID89473767
Molecular FormulaC19H22F2N6O3S
Molecular Weight452.49 g/mol
Exact Mass452.14
IUPAC Name1-[4-amino-1-(cyanomethyl)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(N)CC1
InChIInChI=1S/C19H22F2N6O3S/c20-18(21)31(29,30)14-3-1-13(2-4-14)25-17-15(16(24)28)11-27(26-17)19(9-10-22)7-5-12(23)6-8-19/h1-4,11-12,18H,5-9,23H2,(H2,24,28)(H,25,26)
InChIKeyWYMJIXNOPKYSFV-UHFFFAOYSA-N
XLogP2.23
TPSA156.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

tert-Butyl 4-(4-carbamoyl-3-{[4-(methylsulfonyl)phenyl]amino}-1H-pyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 71534822
Tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate
CID 71536505
Tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)pyrrolidine-1-carboxylate
CID 71536783
Methyl 4-(4-carbamoyl-3-(4-(trifluoromethylsulfonyl)phenylamino)-1H-pyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 86729404
1-[1-(Cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462070
3-Anilino-1-[4-(cyanomethyl)-1-cyclopropylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide
CID 89462082
1-[4-Anilino-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462212
3-Anilino-1-[4-(cyanomethyl)-1-ethylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide
CID 89462217
1-[1-(Cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89462235
3-Anilino-1-[1-(benzenesulfonyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462239
1-[4-(Benzylamino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462241
1-[1-(Cyanomethyl)-4-(cyclohexylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462330

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-1-(cyanomethyl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[4-amino-1-(cyanomethyl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (CID 89473767) is 1-[4-amino-1-(cyanomethyl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-amino-1-(cyanomethyl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-amino-1-(cyanomethyl)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(N)CC1.
What is the InChIKey of 1-[4-amino-1-(cyanomethyl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The InChIKey is WYMJIXNOPKYSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N6O3S/c20-18(21)31(29,30)14-3-1-13(2-4-14)25-17-15(16(24)28)11-27(26-17)19(9-10-22)7-5-12(23)6-8-19/h1-4,11-12,18H,5-9,23H2,(H2,24,28)(H,25,26).
What are the key properties of 1-[4-amino-1-(cyanomethyl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
1-[4-amino-1-(cyanomethyl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide has a molecular weight of 452.49 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-1-(cyanomethyl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 89473767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).