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

C30H25F4N5O3 — CID 118347841

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

4-[[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 118347841) has the molecular formula C30H25F4N5O3 and a molecular weight of 579.55 g/mol. Its IUPAC name is 4-[[5-(3,3-difluoroazetidin-1-yl)-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-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 118347841
• Molecular Formula: C30H25F4N5O3
• Molecular Weight: 579.55 g/mol
• Exact Mass: 579.19
• IUPAC Name: 4-[[5-(3,3-difluoroazetidin-1-yl)-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(N5CC(F)(F)C5)cn4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C30H25F4N5O3/c1-41-19-8-6-17(25(10-19)42-2)13-38-14-24-28(29(38)40)23(11-22(36-24)27-20(31)4-3-5-21(27)32)37-26-9-7-18(12-35-26)39-15-30(33,34)16-39/h3-12H,13-16H2,1-2H3,(H,35,36,37)
• InChIKey: JPTSOJVKGIIOAP-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.55
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,3-difluoroazetidin-1-yl)-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-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 118347841) is 4-[[5-(3,3-difluoroazetidin-1-yl)-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-(3,3-difluoroazetidin-1-yl)-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-(3,3-difluoroazetidin-1-yl)-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(N5CC(F)(F)C5)cn4)c3C2=O)c(OC)c1.

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

The InChIKey is JPTSOJVKGIIOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4N5O3/c1-41-19-8-6-17(25(10-19)42-2)13-38-14-24-28(29(38)40)23(11-22(36-24)27-20(31)4-3-5-21(27)32)37-26-9-7-18(12-35-26)39-15-30(33,34)16-39/h3-12H,13-16H2,1-2H3,(H,35,36,37).

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

4-[[5-(3,3-difluoroazetidin-1-yl)-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 579.55 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(3,3-difluoroazetidin-1-yl)-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 118347841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).