1-[1-(cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C23H27F3N6O — CID 89462070

IUPAC1-[1-(cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(N2CCC(F)(F)CC2)CC1
InChIInChI=1S/C23H27F3N6O/c24-16-1-3-17(4-2-16)29-21-19(20(28)33)15-32(30-21)22(9-12-27)7-5-18(6-8-22)31-13-10-23(25,26)11-14-31/h1-4,15,18H,5-11,13-14H2,(H2,28,33)(H,29,30)
InChIKeyGFWDZFDMALWWEW-UHFFFAOYSA-N
MW460.50 g/mol
LogP4.15
Rot. Bonds6

About 1-[1-(cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[1-(cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 89462070) has the molecular formula C23H27F3N6O and a molecular weight of 460.50 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID89462070
Molecular FormulaC23H27F3N6O
Molecular Weight460.50 g/mol
Exact Mass460.22
IUPAC Name1-[1-(cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(N2CCC(F)(F)CC2)CC1
InChIInChI=1S/C23H27F3N6O/c24-16-1-3-17(4-2-16)29-21-19(20(28)33)15-32(30-21)22(9-12-27)7-5-18(6-8-22)31-13-10-23(25,26)11-14-31/h1-4,15,18H,5-11,13-14H2,(H2,28,33)(H,29,30)
InChIKeyGFWDZFDMALWWEW-UHFFFAOYSA-N
XLogP4.15
TPSA99.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[1-(cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 89462070) is 1-[1-(cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-(cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-(cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(N2CCC(F)(F)CC2)CC1.
What is the InChIKey of 1-[1-(cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is GFWDZFDMALWWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O/c24-16-1-3-17(4-2-16)29-21-19(20(28)33)15-32(30-21)22(9-12-27)7-5-18(6-8-22)31-13-10-23(25,26)11-14-31/h1-4,15,18H,5-11,13-14H2,(H2,28,33)(H,29,30).
What are the key properties of 1-[1-(cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[1-(cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 460.50 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 89462070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).