4-[[5-[4-amino-3-chloro-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]phenyl]pyrazol-1-yl]methyl]-3-fluorobenzonitrile

C24H17ClFN7O — CID 146433471

About 4-[[5-[4-amino-3-chloro-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]phenyl]pyrazol-1-yl]methyl]-3-fluorobenzonitrile

4-[[5-[4-amino-3-chloro-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]phenyl]pyrazol-1-yl]methyl]-3-fluorobenzonitrile (PubChem CID 146433471) has the molecular formula C24H17ClFN7O and a molecular weight of 473.90 g/mol. Its IUPAC name is 4-[[5-[4-amino-3-chloro-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]phenyl]pyrazol-1-yl]methyl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[[5-[4-amino-3-chloro-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]phenyl]pyrazol-1-yl]methyl]-3-fluorobenzonitrile
• PubChem CID: 146433471
• Molecular Formula: C24H17ClFN7O
• Molecular Weight: 473.90 g/mol
• Exact Mass: 473.12
• IUPAC Name: 4-[[5-[4-amino-3-chloro-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]phenyl]pyrazol-1-yl]methyl]-3-fluorobenzonitrile
• SMILES: N#Cc1ccc(Cn2nccc2-c2cc(Cl)c(N)c(Nc3ccc4[nH]c(=O)[nH]c4c3)c2)c(F)c1
• InChI: InChI=1S/C24H17ClFN7O/c25-17-8-15(22-5-6-29-33(22)12-14-2-1-13(11-27)7-18(14)26)9-21(23(17)28)30-16-3-4-19-20(10-16)32-24(34)31-19/h1-10,30H,12,28H2,(H2,31,32,34)
• InChIKey: CGZXEHGLFPPCNM-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 128.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.90
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[5-[4-amino-3-chloro-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]phenyl]pyrazol-1-yl]methyl]-3-fluorobenzonitrile (CID 146433471) is 4-[[5-[4-amino-3-chloro-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]phenyl]pyrazol-1-yl]methyl]-3-fluorobenzonitrile.

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

The canonical SMILES for 4-[[5-[4-amino-3-chloro-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]phenyl]pyrazol-1-yl]methyl]-3-fluorobenzonitrile is N#Cc1ccc(Cn2nccc2-c2cc(Cl)c(N)c(Nc3ccc4[nH]c(=O)[nH]c4c3)c2)c(F)c1.

What is the InChIKey of 4-[[5-[4-amino-3-chloro-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]phenyl]pyrazol-1-yl]methyl]-3-fluorobenzonitrile?

The InChIKey is CGZXEHGLFPPCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN7O/c25-17-8-15(22-5-6-29-33(22)12-14-2-1-13(11-27)7-18(14)26)9-21(23(17)28)30-16-3-4-19-20(10-16)32-24(34)31-19/h1-10,30H,12,28H2,(H2,31,32,34).

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

4-[[5-[4-amino-3-chloro-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]phenyl]pyrazol-1-yl]methyl]-3-fluorobenzonitrile has a molecular weight of 473.90 g/mol, XLogP of 4.76, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[4-amino-3-chloro-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]phenyl]pyrazol-1-yl]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 146433471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).