6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine

C17H16ClF2N7O2 — CID 164549035

About 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine

6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine (PubChem CID 164549035) has the molecular formula C17H16ClF2N7O2 and a molecular weight of 423.81 g/mol. Its IUPAC name is 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine.

Molecular Properties

• Compound Name: 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine
• PubChem CID: 164549035
• Molecular Formula: C17H16ClF2N7O2
• Molecular Weight: 423.81 g/mol
• Exact Mass: 423.10
• IUPAC Name: 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine
• SMILES: COCC(F)(F)c1nc(-c2c(-n3ccnc3)c3nc(OC)c(Cl)cc3n2C)n[nH]1
• InChI: InChI=1S/C17H16ClF2N7O2/c1-26-10-6-9(18)15(29-3)22-11(10)12(27-5-4-21-8-27)13(26)14-23-16(25-24-14)17(19,20)7-28-2/h4-6,8H,7H2,1-3H3,(H,23,24,25)
• InChIKey: QIVLFPNOXNOEGT-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 95.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.81
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine?

The IUPAC name of 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine (CID 164549035) is 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine.

What is the SMILES notation for 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine?

The canonical SMILES for 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine is COCC(F)(F)c1nc(-c2c(-n3ccnc3)c3nc(OC)c(Cl)cc3n2C)n[nH]1.

What is the InChIKey of 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine?

The InChIKey is QIVLFPNOXNOEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2N7O2/c1-26-10-6-9(18)15(29-3)22-11(10)12(27-5-4-21-8-27)13(26)14-23-16(25-24-14)17(19,20)7-28-2/h4-6,8H,7H2,1-3H3,(H,23,24,25).

What are the key properties of 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine?

6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine has a molecular weight of 423.81 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 164549035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).