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

C34H33F2N5O4 — CID 118348088

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

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(2,2-dimethyl-6-oxopiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 118348088) has the molecular formula C34H33F2N5O4 and a molecular weight of 613.67 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(2,2-dimethyl-6-oxopiperidin-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-(2,2-dimethyl-6-oxopiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 118348088
• Molecular Formula: C34H33F2N5O4
• Molecular Weight: 613.67 g/mol
• Exact Mass: 613.25
• IUPAC Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(2,2-dimethyl-6-oxopiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5C(=O)CCCC5(C)C)cn4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C34H33F2N5O4/c1-34(2)14-6-9-30(42)41(34)21-11-13-29(37-17-21)39-26-16-25(31-23(35)7-5-8-24(31)36)38-27-19-40(33(43)32(26)27)18-20-10-12-22(44-3)15-28(20)45-4/h5,7-8,10-13,15-17H,6,9,14,18-19H2,1-4H3,(H,37,38,39)
• InChIKey: HIBYCEKVSIFNDL-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.67
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
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-(2,2-dimethyl-6-oxopiperidin-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-(2,2-dimethyl-6-oxopiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 118348088) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(2,2-dimethyl-6-oxopiperidin-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-(2,2-dimethyl-6-oxopiperidin-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-(2,2-dimethyl-6-oxopiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5C(=O)CCCC5(C)C)cn4)c3C2=O)c(OC)c1.

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

The InChIKey is HIBYCEKVSIFNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F2N5O4/c1-34(2)14-6-9-30(42)41(34)21-11-13-29(37-17-21)39-26-16-25(31-23(35)7-5-8-24(31)36)38-27-19-40(33(43)32(26)27)18-20-10-12-22(44-3)15-28(20)45-4/h5,7-8,10-13,15-17H,6,9,14,18-19H2,1-4H3,(H,37,38,39).

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

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(2,2-dimethyl-6-oxopiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 613.67 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 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-(2,2-dimethyl-6-oxopiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 118348088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).