2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-fluoro-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol

C27H21F3N4O3 — CID 137047659

About 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-fluoro-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-fluoro-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137047659) has the molecular formula C27H21F3N4O3 and a molecular weight of 506.48 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-fluoro-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-fluoro-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol
• PubChem CID: 137047659
• Molecular Formula: C27H21F3N4O3
• Molecular Weight: 506.48 g/mol
• Exact Mass: 506.16
• IUPAC Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-fluoro-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol
• SMILES: COc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(F)cn4)c3c2O)c(OC)c1
• InChI: InChI=1S/C27H21F3N4O3/c1-36-17-8-6-15(23(10-17)37-2)13-34-14-22-26(27(34)35)21(33-24-9-7-16(28)12-31-24)11-20(32-22)25-18(29)4-3-5-19(25)30/h3-12,14,35H,13H2,1-2H3,(H,31,33)
• InChIKey: WORPCRYNNCAPHG-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 81.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.48
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-fluoro-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol?

The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-fluoro-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol (CID 137047659) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-fluoro-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol.

What is the SMILES notation for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-fluoro-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol?

The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-fluoro-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol is COc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(F)cn4)c3c2O)c(OC)c1.

What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-fluoro-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol?

The InChIKey is WORPCRYNNCAPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O3/c1-36-17-8-6-15(23(10-17)37-2)13-34-14-22-26(27(34)35)21(33-24-9-7-16(28)12-31-24)11-20(32-22)25-18(29)4-3-5-19(25)30/h3-12,14,35H,13H2,1-2H3,(H,31,33).

What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-fluoro-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol?

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-fluoro-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 506.48 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-fluoro-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137047659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).