1-[1-(cyanomethyl)-4-(pyridin-3-ylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C23H24FN7O — CID 89461898

IUPAC1-[1-(cyanomethyl)-4-(pyridin-3-ylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(Nc2cccnc2)CC1
InChIInChI=1S/C23H24FN7O/c24-16-3-5-17(6-4-16)29-22-20(21(26)32)15-31(30-22)23(11-12-25)9-7-18(8-10-23)28-19-2-1-13-27-14-19/h1-6,13-15,18,28H,7-11H2,(H2,26,32)(H,29,30)
InChIKeyQKQXVMZSEQSHKP-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.92
Rot. Bonds7

About 1-[1-(cyanomethyl)-4-(pyridin-3-ylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[1-(cyanomethyl)-4-(pyridin-3-ylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 89461898) has the molecular formula C23H24FN7O and a molecular weight of 433.49 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)-4-(pyridin-3-ylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(cyanomethyl)-4-(pyridin-3-ylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID89461898
Molecular FormulaC23H24FN7O
Molecular Weight433.49 g/mol
Exact Mass433.20
IUPAC Name1-[1-(cyanomethyl)-4-(pyridin-3-ylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(Nc2cccnc2)CC1
InChIInChI=1S/C23H24FN7O/c24-16-3-5-17(6-4-16)29-22-20(21(26)32)15-31(30-22)23(11-12-25)9-7-18(8-10-23)28-19-2-1-13-27-14-19/h1-6,13-15,18,28H,7-11H2,(H2,26,32)(H,29,30)
InChIKeyQKQXVMZSEQSHKP-UHFFFAOYSA-N
XLogP3.92
TPSA121.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[1-(cyanomethyl)-4-(pyridin-3-ylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethyl)-4-(pyridin-3-ylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[1-(cyanomethyl)-4-(pyridin-3-ylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 89461898) is 1-[1-(cyanomethyl)-4-(pyridin-3-ylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-(cyanomethyl)-4-(pyridin-3-ylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-(cyanomethyl)-4-(pyridin-3-ylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(Nc2cccnc2)CC1.
What is the InChIKey of 1-[1-(cyanomethyl)-4-(pyridin-3-ylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is QKQXVMZSEQSHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O/c24-16-3-5-17(6-4-16)29-22-20(21(26)32)15-31(30-22)23(11-12-25)9-7-18(8-10-23)28-19-2-1-13-27-14-19/h1-6,13-15,18,28H,7-11H2,(H2,26,32)(H,29,30).
What are the key properties of 1-[1-(cyanomethyl)-4-(pyridin-3-ylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[1-(cyanomethyl)-4-(pyridin-3-ylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 433.49 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyanomethyl)-4-(pyridin-3-ylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 89461898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).