4-[[5-[4-amino-3-[amino-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile

C25H18F4N8O — CID 146433543

About 4-[[5-[4-amino-3-[amino-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile

4-[[5-[4-amino-3-[amino-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile (PubChem CID 146433543) has the molecular formula C25H18F4N8O and a molecular weight of 522.47 g/mol. Its IUPAC name is 4-[[5-[4-amino-3-[amino-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[[5-[4-amino-3-[amino-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile
• PubChem CID: 146433543
• Molecular Formula: C25H18F4N8O
• Molecular Weight: 522.47 g/mol
• Exact Mass: 522.15
• IUPAC Name: 4-[[5-[4-amino-3-[amino-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile
• SMILES: N#Cc1ccc(Cn2nccc2-c2cc(F)c(N)c(N(N)c3ccc4[nH]c(=O)[nH]c4c3)c2)c(C(F)(F)F)c1
• InChI: InChI=1S/C25H18F4N8O/c26-18-8-15(9-22(23(18)31)37(32)16-3-4-19-20(10-16)35-24(38)34-19)21-5-6-33-36(21)12-14-2-1-13(11-30)7-17(14)25(27,28)29/h1-10H,12,31-32H2,(H2,34,35,38)
• InChIKey: TUUHYDRCTBUNSQ-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 145.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.47
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-amino-3-[amino-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[[5-[4-amino-3-[amino-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile (CID 146433543) is 4-[[5-[4-amino-3-[amino-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[[5-[4-amino-3-[amino-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[[5-[4-amino-3-[amino-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(Cn2nccc2-c2cc(F)c(N)c(N(N)c3ccc4[nH]c(=O)[nH]c4c3)c2)c(C(F)(F)F)c1.

What is the InChIKey of 4-[[5-[4-amino-3-[amino-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile?

The InChIKey is TUUHYDRCTBUNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N8O/c26-18-8-15(9-22(23(18)31)37(32)16-3-4-19-20(10-16)35-24(38)34-19)21-5-6-33-36(21)12-14-2-1-13(11-30)7-17(14)25(27,28)29/h1-10H,12,31-32H2,(H2,34,35,38).

What are the key properties of 4-[[5-[4-amino-3-[amino-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile?

4-[[5-[4-amino-3-[amino-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 522.47 g/mol, XLogP of 4.39, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[4-amino-3-[amino-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 146433543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).