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

C20H22F4N6O — CID 89473481

IUPAC1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(NCC(F)(F)F)CC1
InChIInChI=1S/C20H22F4N6O/c21-13-1-3-15(4-2-13)28-18-16(17(26)31)11-30(29-18)19(9-10-25)7-5-14(6-8-19)27-12-20(22,23)24/h1-4,11,14,27H,5-9,12H2,(H2,26,31)(H,28,29)
InChIKeyLAVCCSATKXVQPX-UHFFFAOYSA-N
MW438.43 g/mol
LogP3.57
Rot. Bonds7

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

1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 89473481) has the molecular formula C20H22F4N6O and a molecular weight of 438.43 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID89473481
Molecular FormulaC20H22F4N6O
Molecular Weight438.43 g/mol
Exact Mass438.18
IUPAC Name1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(NCC(F)(F)F)CC1
InChIInChI=1S/C20H22F4N6O/c21-13-1-3-15(4-2-13)28-18-16(17(26)31)11-30(29-18)19(9-10-25)7-5-14(6-8-19)27-12-20(22,23)24/h1-4,11,14,27H,5-9,12H2,(H2,26,31)(H,28,29)
InChIKeyLAVCCSATKXVQPX-UHFFFAOYSA-N
XLogP3.57
TPSA108.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 53.57
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-(2,2,2-trifluoroethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 89473481) is 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(NCC(F)(F)F)CC1.
What is the InChIKey of 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is LAVCCSATKXVQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N6O/c21-13-1-3-15(4-2-13)28-18-16(17(26)31)11-30(29-18)19(9-10-25)7-5-14(6-8-19)27-12-20(22,23)24/h1-4,11,14,27H,5-9,12H2,(H2,26,31)(H,28,29).
What are the key properties of 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 438.43 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 89473481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).