(3-amino-2-fluoro-6-methoxyphenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone

C22H13BrCl2FN3O3 — CID 162741632

About (3-amino-2-fluoro-6-methoxyphenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone

(3-amino-2-fluoro-6-methoxyphenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 162741632) has the molecular formula C22H13BrCl2FN3O3 and a molecular weight of 537.17 g/mol. Its IUPAC name is (3-amino-2-fluoro-6-methoxyphenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

• Compound Name: (3-amino-2-fluoro-6-methoxyphenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone
• PubChem CID: 162741632
• Molecular Formula: C22H13BrCl2FN3O3
• Molecular Weight: 537.17 g/mol
• Exact Mass: 534.95
• IUPAC Name: (3-amino-2-fluoro-6-methoxyphenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone
• SMILES: COc1ccc(N)c(F)c1C(=O)c1cn(C(=O)c2c(Cl)cccc2Cl)c2ncc(Br)cc12
• InChI: InChI=1S/C22H13BrCl2FN3O3/c1-32-16-6-5-15(27)19(26)18(16)20(30)12-9-29(21-11(12)7-10(23)8-28-21)22(31)17-13(24)3-2-4-14(17)25/h2-9H,27H2,1H3
• InChIKey: WKCGQQOAVAPBQK-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 87.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.17
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-fluoro-6-methoxyphenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone?

The IUPAC name of (3-amino-2-fluoro-6-methoxyphenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 162741632) is (3-amino-2-fluoro-6-methoxyphenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone.

What is the SMILES notation for (3-amino-2-fluoro-6-methoxyphenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone?

The canonical SMILES for (3-amino-2-fluoro-6-methoxyphenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone is COc1ccc(N)c(F)c1C(=O)c1cn(C(=O)c2c(Cl)cccc2Cl)c2ncc(Br)cc12.

What is the InChIKey of (3-amino-2-fluoro-6-methoxyphenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone?

The InChIKey is WKCGQQOAVAPBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrCl2FN3O3/c1-32-16-6-5-15(27)19(26)18(16)20(30)12-9-29(21-11(12)7-10(23)8-28-21)22(31)17-13(24)3-2-4-14(17)25/h2-9H,27H2,1H3.

What are the key properties of (3-amino-2-fluoro-6-methoxyphenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone?

(3-amino-2-fluoro-6-methoxyphenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 537.17 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-2-fluoro-6-methoxyphenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 162741632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).