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

C32H28ClF2N5O5 — CID 130383441

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

4-chloro-2-[2,6-difluoro-4-[[6-(morpholine-4-carbonyl)-3-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 130383441) has the molecular formula C32H28ClF2N5O5 and a molecular weight of 636.06 g/mol. Its IUPAC name is 4-chloro-2-[2,6-difluoro-4-[[6-(morpholine-4-carbonyl)-3-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-[[6-(morpholine-4-carbonyl)-3-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 130383441
• Molecular Formula: C32H28ClF2N5O5
• Molecular Weight: 636.06 g/mol
• Exact Mass: 635.17
• IUPAC Name: 4-chloro-2-[2,6-difluoro-4-[[6-(morpholine-4-carbonyl)-3-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cc(Nc5ccc(C(=O)N6CCOCC6)nc5)cc4F)cc(Cl)c3C2=O)c(OC)c1
• InChI: InChI=1S/C32H28ClF2N5O5/c1-43-21-5-3-18(28(13-21)44-2)16-40-17-27-29(32(40)42)22(33)14-26(38-27)30-23(34)11-20(12-24(30)35)37-19-4-6-25(36-15-19)31(41)39-7-9-45-10-8-39/h3-6,11-15,37H,7-10,16-17H2,1-2H3
• InChIKey: WWSTXOXCTSBXIH-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 106.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.06
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2,6-difluoro-4-[[6-(morpholine-4-carbonyl)-3-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-[[6-(morpholine-4-carbonyl)-3-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 130383441) is 4-chloro-2-[2,6-difluoro-4-[[6-(morpholine-4-carbonyl)-3-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-[[6-(morpholine-4-carbonyl)-3-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-[[6-(morpholine-4-carbonyl)-3-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cc(Nc5ccc(C(=O)N6CCOCC6)nc5)cc4F)cc(Cl)c3C2=O)c(OC)c1.

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

The InChIKey is WWSTXOXCTSBXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF2N5O5/c1-43-21-5-3-18(28(13-21)44-2)16-40-17-27-29(32(40)42)22(33)14-26(38-27)30-23(34)11-20(12-24(30)35)37-19-4-6-25(36-15-19)31(41)39-7-9-45-10-8-39/h3-6,11-15,37H,7-10,16-17H2,1-2H3.

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

4-chloro-2-[2,6-difluoro-4-[[6-(morpholine-4-carbonyl)-3-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 636.06 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[2,6-difluoro-4-[[6-(morpholine-4-carbonyl)-3-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 130383441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).