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

C16H14ClF2N7O2 — CID 164549094

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

1-[3-(6-chloro-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2,2-difluoroethanol (PubChem CID 164549094) has the molecular formula C16H14ClF2N7O2 and a molecular weight of 409.78 g/mol. Its IUPAC name is 1-[3-(6-chloro-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2,2-difluoroethanol.

Molecular Properties

• Compound Name: 1-[3-(6-chloro-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2,2-difluoroethanol
• PubChem CID: 164549094
• Molecular Formula: C16H14ClF2N7O2
• Molecular Weight: 409.78 g/mol
• Exact Mass: 409.09
• IUPAC Name: 1-[3-(6-chloro-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2,2-difluoroethanol
• SMILES: COc1nc2c(-n3ccnc3)c(-c3n[nH]c(C(O)C(F)F)n3)n(C)c2cc1Cl
• InChI: InChI=1S/C16H14ClF2N7O2/c1-25-8-5-7(17)16(28-2)21-9(8)10(26-4-3-20-6-26)11(25)14-22-15(24-23-14)12(27)13(18)19/h3-6,12-13,27H,1-2H3,(H,22,23,24)
• InChIKey: MGZGAGDHZNCSSR-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 106.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.78
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[3-(6-chloro-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2,2-difluoroethanol (CID 164549094) is 1-[3-(6-chloro-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2,2-difluoroethanol.

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

The canonical SMILES for 1-[3-(6-chloro-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2,2-difluoroethanol is COc1nc2c(-n3ccnc3)c(-c3n[nH]c(C(O)C(F)F)n3)n(C)c2cc1Cl.

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

The InChIKey is MGZGAGDHZNCSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2N7O2/c1-25-8-5-7(17)16(28-2)21-9(8)10(26-4-3-20-6-26)11(25)14-22-15(24-23-14)12(27)13(18)19/h3-6,12-13,27H,1-2H3,(H,22,23,24).

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

1-[3-(6-chloro-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2,2-difluoroethanol has a molecular weight of 409.78 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(6-chloro-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2,2-difluoroethanol is sourced from PubChem (CID 164549094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).