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

C25H17F4N7O — CID 5287439

IUPACN-[4-(benzimidazol-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(-n3cnc4ccccc43)cc2F)c1
InChIInChI=1S/C25H17F4N7O/c26-17-11-15(35-13-32-19-6-1-2-7-20(19)35)8-9-18(17)33-24(37)21-12-22(25(27,28)29)34-36(21)16-5-3-4-14(10-16)23(30)31/h1-13H,(H3,30,31)(H,33,37)
InChIKeyTWBHVKYRNOGUJS-UHFFFAOYSA-N
MW507.45 g/mol
LogP4.91
Rot. Bonds5

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

N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 5287439) has the molecular formula C25H17F4N7O and a molecular weight of 507.45 g/mol. Its IUPAC name is N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(benzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID5287439
Molecular FormulaC25H17F4N7O
Molecular Weight507.45 g/mol
Exact Mass507.14
IUPAC NameN-[4-(benzimidazol-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(-n3cnc4ccccc43)cc2F)c1
InChIInChI=1S/C25H17F4N7O/c26-17-11-15(35-13-32-19-6-1-2-7-20(19)35)8-9-18(17)33-24(37)21-12-22(25(27,28)29)34-36(21)16-5-3-4-14(10-16)23(30)31/h1-13H,(H3,30,31)(H,33,37)
InChIKeyTWBHVKYRNOGUJS-UHFFFAOYSA-N
XLogP4.91
TPSA114.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.45
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 5287439) is N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[4-(benzimidazol-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(-n3cnc4ccccc43)cc2F)c1.
What is the InChIKey of N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is TWBHVKYRNOGUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N7O/c26-17-11-15(35-13-32-19-6-1-2-7-20(19)35)8-9-18(17)33-24(37)21-12-22(25(27,28)29)34-36(21)16-5-3-4-14(10-16)23(30)31/h1-13H,(H3,30,31)(H,33,37).
What are the key properties of N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 507.45 g/mol, XLogP of 4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 5287439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).