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

C32H30F2N4O5 — CID 118348074

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

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 118348074) has the molecular formula C32H30F2N4O5 and a molecular weight of 588.61 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(4-hydroxyoxan-4-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-hydroxyoxan-4-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 118348074
• Molecular Formula: C32H30F2N4O5
• Molecular Weight: 588.61 g/mol
• Exact Mass: 588.22
• IUPAC Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(C5(O)CCOCC5)cn4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C32H30F2N4O5/c1-41-21-8-6-19(27(14-21)42-2)17-38-18-26-30(31(38)39)25(15-24(36-26)29-22(33)4-3-5-23(29)34)37-28-9-7-20(16-35-28)32(40)10-12-43-13-11-32/h3-9,14-16,40H,10-13,17-18H2,1-2H3,(H,35,36,37)
• InChIKey: YCXRGNMIEJCLHO-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 106.04 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	588.61
LogP ≤ 5	5.34
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-hydroxyoxan-4-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-hydroxyoxan-4-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 118348074) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(4-hydroxyoxan-4-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-hydroxyoxan-4-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-hydroxyoxan-4-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(C5(O)CCOCC5)cn4)c3C2=O)c(OC)c1.

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

The InChIKey is YCXRGNMIEJCLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N4O5/c1-41-21-8-6-19(27(14-21)42-2)17-38-18-26-30(31(38)39)25(15-24(36-26)29-22(33)4-3-5-23(29)34)37-28-9-7-20(16-35-28)32(40)10-12-43-13-11-32/h3-9,14-16,40H,10-13,17-18H2,1-2H3,(H,35,36,37).

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

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 588.61 g/mol, XLogP of 5.34, 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-hydroxyoxan-4-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 118348074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).