3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-7-(phenylmethoxymethyl)-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one

C₂₇H₂₁F₂N₇O₂ — CID 71621521

About 3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-7-(phenylmethoxymethyl)-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one

3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-7-(phenylmethoxymethyl)-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one (PubChem CID 71621521) has the molecular formula C₂₇H₂₁F₂N₇O₂ and a molecular weight of 513.51 g/mol. Its IUPAC name is 3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-7-(phenylmethoxymethyl)-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one.

Molecular Properties

• Compound Name: 3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-7-(phenylmethoxymethyl)-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
• PubChem CID: 71621521
• Molecular Formula: C₂₇H₂₁F₂N₇O₂
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.17
• IUPAC Name: 3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-7-(phenylmethoxymethyl)-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
• SMILES: CC1(COCc2ccccc2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)nnc21
• InChI: InChI=1S/C27H21F2N7O2/c1-27(15-38-14-16-7-3-2-4-8-16)22-24(32-26(27)37)31-23(34-33-22)21-19-11-18(28)12-30-25(19)36(35-21)13-17-9-5-6-10-20(17)29/h2-12H,13-15H2,1H3,(H,31,32,34,37)
• InChIKey: MGPASUYXFXCANX-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-7-(phenylmethoxymethyl)-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?

The IUPAC name of 3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-7-(phenylmethoxymethyl)-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one (CID 71621521) is 3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-7-(phenylmethoxymethyl)-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one.

What is the SMILES notation for 3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-7-(phenylmethoxymethyl)-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?

The canonical SMILES for 3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-7-(phenylmethoxymethyl)-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one is CC1(COCc2ccccc2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)nnc21.

What is the InChIKey of 3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-7-(phenylmethoxymethyl)-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?

The InChIKey is MGPASUYXFXCANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N7O2/c1-27(15-38-14-16-7-3-2-4-8-16)22-24(32-26(27)37)31-23(34-33-22)21-19-11-18(28)12-30-25(19)36(35-21)13-17-9-5-6-10-20(17)29/h2-12H,13-15H2,1H3,(H,31,32,34,37).

What are the key properties of 3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-7-(phenylmethoxymethyl)-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?

3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-7-(phenylmethoxymethyl)-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one has a molecular weight of 513.51 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-7-(phenylmethoxymethyl)-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one is sourced from PubChem (CID 71621521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71621521 — identifiers, structure, computed properties (public domain)

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