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

C32H29F2N5O5 — CID 118348240

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

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 118348240) has the molecular formula C32H29F2N5O5 and a molecular weight of 601.61 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 118348240
• Molecular Formula: C32H29F2N5O5
• Molecular Weight: 601.61 g/mol
• Exact Mass: 601.21
• IUPAC Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(C(=O)N5CCOCC5)cn4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C32H29F2N5O5/c1-42-21-8-6-20(27(14-21)43-2)17-39-18-26-30(32(39)41)25(15-24(36-26)29-22(33)4-3-5-23(29)34)37-28-9-7-19(16-35-28)31(40)38-10-12-44-13-11-38/h3-9,14-16H,10-13,17-18H2,1-2H3,(H,35,36,37)
• InChIKey: LXMWZPLJUJDNRE-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 106.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.61
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
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-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 118348240) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(C(=O)N5CCOCC5)cn4)c3C2=O)c(OC)c1.

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

The InChIKey is LXMWZPLJUJDNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N5O5/c1-42-21-8-6-20(27(14-21)43-2)17-39-18-26-30(32(39)41)25(15-24(36-26)29-22(33)4-3-5-23(29)34)37-28-9-7-19(16-35-28)31(40)38-10-12-44-13-11-38/h3-9,14-16H,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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one?

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 601.61 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 118348240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).