N-[4-(5-aminobenzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C25H18F4N8O — CID 23646197

IUPACN-[4-(5-aminobenzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cc(N)ccc43)cc2F)c1
InChIInChI=1S/C25H18F4N8O/c26-17-10-15(36-12-33-19-9-14(30)4-7-20(19)36)5-6-18(17)34-24(38)21-11-22(25(27,28)29)35-37(21)16-3-1-2-13(8-16)23(31)32/h1-12H,30H2,(H3,31,32)(H,34,38)
InChIKeySZCUDERAYZVADS-UHFFFAOYSA-N
MW522.47 g/mol
LogP4.49
Rot. Bonds5

About N-[4-(5-aminobenzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[4-(5-aminobenzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 23646197) has the molecular formula C25H18F4N8O and a molecular weight of 522.47 g/mol. Its IUPAC name is N-[4-(5-aminobenzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(5-aminobenzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID23646197
Molecular FormulaC25H18F4N8O
Molecular Weight522.47 g/mol
Exact Mass522.15
IUPAC NameN-[4-(5-aminobenzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cc(N)ccc43)cc2F)c1
InChIInChI=1S/C25H18F4N8O/c26-17-10-15(36-12-33-19-9-14(30)4-7-20(19)36)5-6-18(17)34-24(38)21-11-22(25(27,28)29)35-37(21)16-3-1-2-13(8-16)23(31)32/h1-12H,30H2,(H3,31,32)(H,34,38)
InChIKeySZCUDERAYZVADS-UHFFFAOYSA-N
XLogP4.49
TPSA140.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.47
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[4-(5-aminobenzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-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 N-[4-(5-aminobenzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[4-(5-aminobenzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 23646197) is N-[4-(5-aminobenzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(5-aminobenzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[4-(5-aminobenzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cc(N)ccc43)cc2F)c1.
What is the InChIKey of N-[4-(5-aminobenzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is SZCUDERAYZVADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N8O/c26-17-10-15(36-12-33-19-9-14(30)4-7-20(19)36)5-6-18(17)34-24(38)21-11-22(25(27,28)29)35-37(21)16-3-1-2-13(8-16)23(31)32/h1-12H,30H2,(H3,31,32)(H,34,38).
What are the key properties of N-[4-(5-aminobenzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[4-(5-aminobenzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 522.47 g/mol, XLogP of 4.49, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-aminobenzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 23646197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).