6-chloro-4-ethyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine

C21H18ClF3N4 — CID 176910189

About 6-chloro-4-ethyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine

6-chloro-4-ethyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine (PubChem CID 176910189) has the molecular formula C21H18ClF3N4 and a molecular weight of 418.85 g/mol. Its IUPAC name is 6-chloro-4-ethyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine.

Molecular Properties

• Compound Name: 6-chloro-4-ethyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine
• PubChem CID: 176910189
• Molecular Formula: C21H18ClF3N4
• Molecular Weight: 418.85 g/mol
• Exact Mass: 418.12
• IUPAC Name: 6-chloro-4-ethyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine
• SMILES: CCc1nc(Cl)cc2c1ccn2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
• InChI: InChI=1S/C21H18ClF3N4/c1-3-16-15-8-9-29(17(15)10-19(22)26-16)11-13-4-6-14(7-5-13)20-27-18(12-28(20)2)21(23,24)25/h4-10,12H,3,11H2,1-2H3
• InChIKey: OQYHQRCDLKUMOP-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.85
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
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 6-chloro-4-ethyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine?

The IUPAC name of 6-chloro-4-ethyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine (CID 176910189) is 6-chloro-4-ethyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine.

What is the SMILES notation for 6-chloro-4-ethyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine?

The canonical SMILES for 6-chloro-4-ethyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine is CCc1nc(Cl)cc2c1ccn2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.

What is the InChIKey of 6-chloro-4-ethyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine?

The InChIKey is OQYHQRCDLKUMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4/c1-3-16-15-8-9-29(17(15)10-19(22)26-16)11-13-4-6-14(7-5-13)20-27-18(12-28(20)2)21(23,24)25/h4-10,12H,3,11H2,1-2H3.

What are the key properties of 6-chloro-4-ethyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine?

6-chloro-4-ethyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine has a molecular weight of 418.85 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-ethyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 176910189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).