1-[4-[(2-chlorophenyl)methylamino]-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

C24H25ClFN7O — CID 89473484

IUPAC1-[4-[(2-chlorophenyl)methylamino]-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(NCc2ccccc2Cl)CC1
InChIInChI=1S/C24H25ClFN7O/c25-20-4-2-1-3-16(20)14-30-17-5-8-24(9-6-17,10-11-27)33-15-19(22(28)34)23(32-33)31-18-7-12-29-21(26)13-18/h1-4,7,12-13,15,17,30H,5-6,8-10,14H2,(H2,28,34)(H,29,31,32)
InChIKeyVMMHBFPQKHFTKV-UHFFFAOYSA-N
MW481.96 g/mol
LogP4.25
Rot. Bonds8

About 1-[4-[(2-chlorophenyl)methylamino]-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

1-[4-[(2-chlorophenyl)methylamino]-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 89473484) has the molecular formula C24H25ClFN7O and a molecular weight of 481.96 g/mol. Its IUPAC name is 1-[4-[(2-chlorophenyl)methylamino]-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[(2-chlorophenyl)methylamino]-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID89473484
Molecular FormulaC24H25ClFN7O
Molecular Weight481.96 g/mol
Exact Mass481.18
IUPAC Name1-[4-[(2-chlorophenyl)methylamino]-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(NCc2ccccc2Cl)CC1
InChIInChI=1S/C24H25ClFN7O/c25-20-4-2-1-3-16(20)14-30-17-5-8-24(9-6-17,10-11-27)33-15-19(22(28)34)23(32-33)31-18-7-12-29-21(26)13-18/h1-4,7,12-13,15,17,30H,5-6,8-10,14H2,(H2,28,34)(H,29,31,32)
InChIKeyVMMHBFPQKHFTKV-UHFFFAOYSA-N
XLogP4.25
TPSA121.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[4-[(2-chlorophenyl)methylamino]-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]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-[4-[(2-chlorophenyl)methylamino]-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[4-[(2-chlorophenyl)methylamino]-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (CID 89473484) is 1-[4-[(2-chlorophenyl)methylamino]-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-[(2-chlorophenyl)methylamino]-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-[(2-chlorophenyl)methylamino]-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(NCc2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chlorophenyl)methylamino]-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is VMMHBFPQKHFTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN7O/c25-20-4-2-1-3-16(20)14-30-17-5-8-24(9-6-17,10-11-27)33-15-19(22(28)34)23(32-33)31-18-7-12-29-21(26)13-18/h1-4,7,12-13,15,17,30H,5-6,8-10,14H2,(H2,28,34)(H,29,31,32).
What are the key properties of 1-[4-[(2-chlorophenyl)methylamino]-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
1-[4-[(2-chlorophenyl)methylamino]-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 481.96 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chlorophenyl)methylamino]-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 89473484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).