2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-methoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one

C₂₈H₂₄ClFN₄O₄ — CID 118347826

About 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-methoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one

2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-methoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 118347826) has the molecular formula C₂₈H₂₄ClFN₄O₄ and a molecular weight of 534.98 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-methoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-methoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 118347826
• Molecular Formula: C₂₈H₂₄ClFN₄O₄
• Molecular Weight: 534.98 g/mol
• Exact Mass: 534.15
• IUPAC Name: 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-methoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: COc1ccc(Nc2cc(-c3c(F)cccc3Cl)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)nc1
• InChI: InChI=1S/C28H24ClFN4O4/c1-36-17-8-7-16(24(11-17)38-3)14-34-15-23-27(28(34)35)22(33-25-10-9-18(37-2)13-31-25)12-21(32-23)26-19(29)5-4-6-20(26)30/h4-13H,14-15H2,1-3H3,(H,31,32,33)
• InChIKey: XNUHJVGZZLNDEO-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.98
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-methoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 118347826) is 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-methoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one.

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

The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-methoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(Nc2cc(-c3c(F)cccc3Cl)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)nc1.

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

The InChIKey is XNUHJVGZZLNDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN4O4/c1-36-17-8-7-16(24(11-17)38-3)14-34-15-23-27(28(34)35)22(33-25-10-9-18(37-2)13-31-25)12-21(32-23)26-19(29)5-4-6-20(26)30/h4-13H,14-15H2,1-3H3,(H,31,32,33).

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

2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-methoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 534.98 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-methoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 118347826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118347826 — identifiers, structure, computed properties (public domain)

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