1-[4-[(4-chloroimidazo[4,5-c]pyridin-3-yl)methyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C21H14ClF4N5O — CID 143211399

About 1-[4-[(4-chloroimidazo[4,5-c]pyridin-3-yl)methyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[(4-chloroimidazo[4,5-c]pyridin-3-yl)methyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 143211399) has the molecular formula C21H14ClF4N5O and a molecular weight of 463.82 g/mol. Its IUPAC name is 1-[4-[(4-chloroimidazo[4,5-c]pyridin-3-yl)methyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[(4-chloroimidazo[4,5-c]pyridin-3-yl)methyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 143211399
• Molecular Formula: C21H14ClF4N5O
• Molecular Weight: 463.82 g/mol
• Exact Mass: 463.08
• IUPAC Name: 1-[4-[(4-chloroimidazo[4,5-c]pyridin-3-yl)methyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1ccc(Cn2cnc3ccnc(Cl)c32)cc1)Nc1cc(C(F)(F)F)ccc1F
• InChI: InChI=1S/C21H14ClF4N5O/c22-19-18-16(7-8-27-19)28-11-31(18)10-12-1-4-14(5-2-12)29-20(32)30-17-9-13(21(24,25)26)3-6-15(17)23/h1-9,11H,10H2,(H2,29,30,32)
• InChIKey: PZEHWGYCNQDIES-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.82
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chloroimidazo[4,5-c]pyridin-3-yl)methyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[(4-chloroimidazo[4,5-c]pyridin-3-yl)methyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 143211399) is 1-[4-[(4-chloroimidazo[4,5-c]pyridin-3-yl)methyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[(4-chloroimidazo[4,5-c]pyridin-3-yl)methyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[(4-chloroimidazo[4,5-c]pyridin-3-yl)methyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(Cn2cnc3ccnc(Cl)c32)cc1)Nc1cc(C(F)(F)F)ccc1F.

What is the InChIKey of 1-[4-[(4-chloroimidazo[4,5-c]pyridin-3-yl)methyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The InChIKey is PZEHWGYCNQDIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF4N5O/c22-19-18-16(7-8-27-19)28-11-31(18)10-12-1-4-14(5-2-12)29-20(32)30-17-9-13(21(24,25)26)3-6-15(17)23/h1-9,11H,10H2,(H2,29,30,32).

What are the key properties of 1-[4-[(4-chloroimidazo[4,5-c]pyridin-3-yl)methyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

1-[4-[(4-chloroimidazo[4,5-c]pyridin-3-yl)methyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 463.82 g/mol, XLogP of 5.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-chloroimidazo[4,5-c]pyridin-3-yl)methyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 143211399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).