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

C20H13ClF3N5 — CID 176910200

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

6-chloro-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile (PubChem CID 176910200) has the molecular formula C20H13ClF3N5 and a molecular weight of 415.81 g/mol. Its IUPAC name is 6-chloro-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile
• PubChem CID: 176910200
• Molecular Formula: C20H13ClF3N5
• Molecular Weight: 415.81 g/mol
• Exact Mass: 415.08
• IUPAC Name: 6-chloro-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile
• SMILES: Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2cc(C#N)c3cnc(Cl)cc32)cc1
• InChI: InChI=1S/C20H13ClF3N5/c1-28-11-17(20(22,23)24)27-19(28)13-4-2-12(3-5-13)9-29-10-14(7-25)15-8-26-18(21)6-16(15)29/h2-6,8,10-11H,9H2,1H3
• InChIKey: MCFIUPSPRZAJSZ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 59.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.81
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-chloro-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile (CID 176910200) is 6-chloro-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-chloro-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile is Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2cc(C#N)c3cnc(Cl)cc32)cc1.

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

The InChIKey is MCFIUPSPRZAJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5/c1-28-11-17(20(22,23)24)27-19(28)13-4-2-12(3-5-13)9-29-10-14(7-25)15-8-26-18(21)6-16(15)29/h2-6,8,10-11H,9H2,1H3.

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

6-chloro-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile has a molecular weight of 415.81 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 176910200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).