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

C16H14ClF2N7O — CID 164549110

About 6-chloro-2-[5-(1,1-difluoroethyl)-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-difluoroethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine (PubChem CID 164549110) has the molecular formula C16H14ClF2N7O and a molecular weight of 393.79 g/mol. Its IUPAC name is 6-chloro-2-[5-(1,1-difluoroethyl)-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-difluoroethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine
• PubChem CID: 164549110
• Molecular Formula: C16H14ClF2N7O
• Molecular Weight: 393.79 g/mol
• Exact Mass: 393.09
• IUPAC Name: 6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine
• SMILES: COc1nc2c(-n3ccnc3)c(-c3n[nH]c(C(C)(F)F)n3)n(C)c2cc1Cl
• InChI: InChI=1S/C16H14ClF2N7O/c1-16(18,19)15-22-13(23-24-15)12-11(26-5-4-20-7-26)10-9(25(12)2)6-8(17)14(21-10)27-3/h4-7H,1-3H3,(H,22,23,24)
• InChIKey: ZZWABLKXVISVEO-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 86.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.79
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[5-(1,1-difluoroethyl)-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-difluoroethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine (CID 164549110) is 6-chloro-2-[5-(1,1-difluoroethyl)-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-difluoroethyl)-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-difluoroethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine is COc1nc2c(-n3ccnc3)c(-c3n[nH]c(C(C)(F)F)n3)n(C)c2cc1Cl.

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

The InChIKey is ZZWABLKXVISVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2N7O/c1-16(18,19)15-22-13(23-24-15)12-11(26-5-4-20-7-26)10-9(25(12)2)6-8(17)14(21-10)27-3/h4-7H,1-3H3,(H,22,23,24).

What are the key properties of 6-chloro-2-[5-(1,1-difluoroethyl)-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-difluoroethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine has a molecular weight of 393.79 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 164549110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).