4-chloro-2-[2,6-difluoro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C32H30ClF2N5O4 — CID 129065218

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

4-chloro-2-[2,6-difluoro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 129065218) has the molecular formula C32H30ClF2N5O4 and a molecular weight of 622.07 g/mol. Its IUPAC name is 4-chloro-2-[2,6-difluoro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 4-chloro-2-[2,6-difluoro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 129065218
• Molecular Formula: C32H30ClF2N5O4
• Molecular Weight: 622.07 g/mol
• Exact Mass: 621.20
• IUPAC Name: 4-chloro-2-[2,6-difluoro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cc(Nc5ccc(N6CCC(O)CC6)cn5)cc4F)cc(Cl)c3C2=O)c(OC)c1
• InChI: InChI=1S/C32H30ClF2N5O4/c1-43-22-5-3-18(28(13-22)44-2)16-40-17-27-30(32(40)42)23(33)14-26(38-27)31-24(34)11-19(12-25(31)35)37-29-6-4-20(15-36-29)39-9-7-21(41)8-10-39/h3-6,11-15,21,41H,7-10,16-17H2,1-2H3,(H,36,37)
• InChIKey: DCIFHWLQCMEMRB-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 100.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.07
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-chloro-2-[2,6-difluoro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 129065218) is 4-chloro-2-[2,6-difluoro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

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

The canonical SMILES for 4-chloro-2-[2,6-difluoro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cc(Nc5ccc(N6CCC(O)CC6)cn5)cc4F)cc(Cl)c3C2=O)c(OC)c1.

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

The InChIKey is DCIFHWLQCMEMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF2N5O4/c1-43-22-5-3-18(28(13-22)44-2)16-40-17-27-30(32(40)42)23(33)14-26(38-27)31-24(34)11-19(12-25(31)35)37-29-6-4-20(15-36-29)39-9-7-21(41)8-10-39/h3-6,11-15,21,41H,7-10,16-17H2,1-2H3,(H,36,37).

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

4-chloro-2-[2,6-difluoro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 622.07 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[2,6-difluoro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 129065218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).