2-(3-amino-2,6-difluorophenyl)-1-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone

C28H16Cl3F2N3O2 — CID 154022268

About 2-(3-amino-2,6-difluorophenyl)-1-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone

2-(3-amino-2,6-difluorophenyl)-1-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone (PubChem CID 154022268) has the molecular formula C28H16Cl3F2N3O2 and a molecular weight of 570.81 g/mol. Its IUPAC name is 2-(3-amino-2,6-difluorophenyl)-1-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3-amino-2,6-difluorophenyl)-1-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone
• PubChem CID: 154022268
• Molecular Formula: C28H16Cl3F2N3O2
• Molecular Weight: 570.81 g/mol
• Exact Mass: 569.03
• IUPAC Name: 2-(3-amino-2,6-difluorophenyl)-1-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone
• SMILES: Nc1ccc(F)c(CC(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
• InChI: InChI=1S/C28H16Cl3F2N3O2/c29-16-6-4-14(5-7-16)15-10-17-19(24(37)11-18-22(32)8-9-23(34)26(18)33)13-36(27(17)35-12-15)28(38)25-20(30)2-1-3-21(25)31/h1-10,12-13H,11,34H2
• InChIKey: LRTPCAYIYDWPFJ-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 77.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.81
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2,6-difluorophenyl)-1-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone?

The IUPAC name of 2-(3-amino-2,6-difluorophenyl)-1-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone (CID 154022268) is 2-(3-amino-2,6-difluorophenyl)-1-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone.

What is the SMILES notation for 2-(3-amino-2,6-difluorophenyl)-1-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone?

The canonical SMILES for 2-(3-amino-2,6-difluorophenyl)-1-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone is Nc1ccc(F)c(CC(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.

What is the InChIKey of 2-(3-amino-2,6-difluorophenyl)-1-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone?

The InChIKey is LRTPCAYIYDWPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16Cl3F2N3O2/c29-16-6-4-14(5-7-16)15-10-17-19(24(37)11-18-22(32)8-9-23(34)26(18)33)13-36(27(17)35-12-15)28(38)25-20(30)2-1-3-21(25)31/h1-10,12-13H,11,34H2.

What are the key properties of 2-(3-amino-2,6-difluorophenyl)-1-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone?

2-(3-amino-2,6-difluorophenyl)-1-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone has a molecular weight of 570.81 g/mol, XLogP of 7.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-2,6-difluorophenyl)-1-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone is sourced from PubChem (CID 154022268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).