1-[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C20H23F3N6O — CID 89473463

IUPAC1-[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(NCC(F)F)CC1
InChIInChI=1S/C20H23F3N6O/c21-13-1-3-15(4-2-13)27-19-16(18(25)30)12-29(28-19)20(9-10-24)7-5-14(6-8-20)26-11-17(22)23/h1-4,12,14,17,26H,5-9,11H2,(H2,25,30)(H,27,28)
InChIKeyGJCSIEZGEJXINZ-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.27
Rot. Bonds8

About 1-[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 89473463) has the molecular formula C20H23F3N6O and a molecular weight of 420.44 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID89473463
Molecular FormulaC20H23F3N6O
Molecular Weight420.44 g/mol
Exact Mass420.19
IUPAC Name1-[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(NCC(F)F)CC1
InChIInChI=1S/C20H23F3N6O/c21-13-1-3-15(4-2-13)27-19-16(18(25)30)12-29(28-19)20(9-10-24)7-5-14(6-8-20)26-11-17(22)23/h1-4,12,14,17,26H,5-9,11H2,(H2,25,30)(H,27,28)
InChIKeyGJCSIEZGEJXINZ-UHFFFAOYSA-N
XLogP3.27
TPSA108.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 89473463) is 1-[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(NCC(F)F)CC1.
What is the InChIKey of 1-[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is GJCSIEZGEJXINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O/c21-13-1-3-15(4-2-13)27-19-16(18(25)30)12-29(28-19)20(9-10-24)7-5-14(6-8-20)26-11-17(22)23/h1-4,12,14,17,26H,5-9,11H2,(H2,25,30)(H,27,28).
What are the key properties of 1-[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 420.44 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 89473463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).