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

C34H35F2N5O3 — CID 118347852

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

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 118347852) has the molecular formula C34H35F2N5O3 and a molecular weight of 599.68 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(4,4-dimethylpiperidin-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-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 118347852
• Molecular Formula: C34H35F2N5O3
• Molecular Weight: 599.68 g/mol
• Exact Mass: 599.27
• IUPAC Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCC(C)(C)CC5)cn4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C34H35F2N5O3/c1-34(2)12-14-40(15-13-34)22-9-11-30(37-18-22)39-27-17-26(31-24(35)6-5-7-25(31)36)38-28-20-41(33(42)32(27)28)19-21-8-10-23(43-3)16-29(21)44-4/h5-11,16-18H,12-15,19-20H2,1-4H3,(H,37,38,39)
• InChIKey: HGVALMIRVAEAEV-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.68
LogP ≤ 5	6.97
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-(4,4-dimethylpiperidin-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-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 118347852) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(4,4-dimethylpiperidin-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-(4,4-dimethylpiperidin-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-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCC(C)(C)CC5)cn4)c3C2=O)c(OC)c1.

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

The InChIKey is HGVALMIRVAEAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N5O3/c1-34(2)12-14-40(15-13-34)22-9-11-30(37-18-22)39-27-17-26(31-24(35)6-5-7-25(31)36)38-28-20-41(33(42)32(27)28)19-21-8-10-23(43-3)16-29(21)44-4/h5-11,16-18H,12-15,19-20H2,1-4H3,(H,37,38,39).

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

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 599.68 g/mol, XLogP of 6.97, 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-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 118347852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).