4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)pyrrolo[3,4-b]pyridin-5-ol

C22H18ClFN2O3 — CID 137031394

About 4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)pyrrolo[3,4-b]pyridin-5-ol

4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137031394) has the molecular formula C22H18ClFN2O3 and a molecular weight of 412.85 g/mol. Its IUPAC name is 4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

• Compound Name: 4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)pyrrolo[3,4-b]pyridin-5-ol
• PubChem CID: 137031394
• Molecular Formula: C22H18ClFN2O3
• Molecular Weight: 412.85 g/mol
• Exact Mass: 412.10
• IUPAC Name: 4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)pyrrolo[3,4-b]pyridin-5-ol
• SMILES: COc1ccc(Cn2cc3nc(-c4ccccc4F)cc(Cl)c3c2O)c(OC)c1
• InChI: InChI=1S/C22H18ClFN2O3/c1-28-14-8-7-13(20(9-14)29-2)11-26-12-19-21(22(26)27)16(23)10-18(25-19)15-5-3-4-6-17(15)24/h3-10,12,27H,11H2,1-2H3
• InChIKey: HTPFAPADUSOZHQ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 56.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.85
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)pyrrolo[3,4-b]pyridin-5-ol?

The IUPAC name of 4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)pyrrolo[3,4-b]pyridin-5-ol (CID 137031394) is 4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)pyrrolo[3,4-b]pyridin-5-ol.

What is the SMILES notation for 4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)pyrrolo[3,4-b]pyridin-5-ol?

The canonical SMILES for 4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)pyrrolo[3,4-b]pyridin-5-ol is COc1ccc(Cn2cc3nc(-c4ccccc4F)cc(Cl)c3c2O)c(OC)c1.

What is the InChIKey of 4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)pyrrolo[3,4-b]pyridin-5-ol?

The InChIKey is HTPFAPADUSOZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O3/c1-28-14-8-7-13(20(9-14)29-2)11-26-12-19-21(22(26)27)16(23)10-18(25-19)15-5-3-4-6-17(15)24/h3-10,12,27H,11H2,1-2H3.

What are the key properties of 4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)pyrrolo[3,4-b]pyridin-5-ol?

4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 412.85 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137031394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).