2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(3-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one

C32H31F2N5O4 — CID 118347858

About 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(3-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(3-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 118347858) has the molecular formula C32H31F2N5O4 and a molecular weight of 587.63 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(3-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(3-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 118347858
• Molecular Formula: C32H31F2N5O4
• Molecular Weight: 587.63 g/mol
• Exact Mass: 587.23
• IUPAC Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(3-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCCC(O)C5)cn4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C32H31F2N5O4/c1-42-22-10-8-19(28(13-22)43-2)16-39-18-27-31(32(39)41)26(14-25(36-27)30-23(33)6-3-7-24(30)34)37-29-11-9-20(15-35-29)38-12-4-5-21(40)17-38/h3,6-11,13-15,21,40H,4-5,12,16-18H2,1-2H3,(H,35,36,37)
• InChIKey: QBBNGLRBNIRQCD-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 100.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.63
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(3-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(3-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 118347858) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(3-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(3-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(3-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCCC(O)C5)cn4)c3C2=O)c(OC)c1.

What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(3-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one?

The InChIKey is QBBNGLRBNIRQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N5O4/c1-42-22-10-8-19(28(13-22)43-2)16-39-18-27-31(32(39)41)26(14-25(36-27)30-23(33)6-3-7-24(30)34)37-29-11-9-20(15-35-29)38-12-4-5-21(40)17-38/h3,6-11,13-15,21,40H,4-5,12,16-18H2,1-2H3,(H,35,36,37).

What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(3-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one?

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(3-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 587.63 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(3-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 118347858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).