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

C33H33F2N5O4 — CID 118347919

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

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 118347919) has the molecular formula C33H33F2N5O4 and a molecular weight of 601.65 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(4-hydroxy-4-methylpiperidin-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-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 118347919
• Molecular Formula: C33H33F2N5O4
• Molecular Weight: 601.65 g/mol
• Exact Mass: 601.25
• IUPAC Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCC(C)(O)CC5)cn4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C33H33F2N5O4/c1-33(42)11-13-39(14-12-33)21-8-10-29(36-17-21)38-26-16-25(30-23(34)5-4-6-24(30)35)37-27-19-40(32(41)31(26)27)18-20-7-9-22(43-2)15-28(20)44-3/h4-10,15-17,42H,11-14,18-19H2,1-3H3,(H,36,37,38)
• InChIKey: HNXWAKSFYYRIDT-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 100.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.65
LogP ≤ 5	5.69
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-(4-hydroxy-4-methylpiperidin-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-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 118347919) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(4-hydroxy-4-methylpiperidin-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-(4-hydroxy-4-methylpiperidin-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-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCC(C)(O)CC5)cn4)c3C2=O)c(OC)c1.

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

The InChIKey is HNXWAKSFYYRIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O4/c1-33(42)11-13-39(14-12-33)21-8-10-29(36-17-21)38-26-16-25(30-23(34)5-4-6-24(30)35)37-27-19-40(32(41)31(26)27)18-20-7-9-22(43-2)15-28(20)44-3/h4-10,15-17,42H,11-14,18-19H2,1-3H3,(H,36,37,38).

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

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 601.65 g/mol, XLogP of 5.69, 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-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 118347919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).