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

C32H31F2N5O4 — CID 118348035

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

4-[[5-[2-(azetidin-1-yl)ethoxy]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 118348035) has the molecular formula C32H31F2N5O4 and a molecular weight of 587.63 g/mol. Its IUPAC name is 4-[[5-[2-(azetidin-1-yl)ethoxy]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 4-[[5-[2-(azetidin-1-yl)ethoxy]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 118348035
• Molecular Formula: C32H31F2N5O4
• Molecular Weight: 587.63 g/mol
• Exact Mass: 587.23
• IUPAC Name: 4-[[5-[2-(azetidin-1-yl)ethoxy]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(OCCN5CCC5)cn4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C32H31F2N5O4/c1-41-21-8-7-20(28(15-21)42-2)18-39-19-27-31(32(39)40)26(16-25(36-27)30-23(33)5-3-6-24(30)34)37-29-10-9-22(17-35-29)43-14-13-38-11-4-12-38/h3,5-10,15-17H,4,11-14,18-19H2,1-2H3,(H,35,36,37)
• InChIKey: VNAQKVYVQQECMN-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.63
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[5-[2-(azetidin-1-yl)ethoxy]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 118348035) is 4-[[5-[2-(azetidin-1-yl)ethoxy]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

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

The canonical SMILES for 4-[[5-[2-(azetidin-1-yl)ethoxy]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(OCCN5CCC5)cn4)c3C2=O)c(OC)c1.

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

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

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

4-[[5-[2-(azetidin-1-yl)ethoxy]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 587.63 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[2-(azetidin-1-yl)ethoxy]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 118348035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).