2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)benzamide

C25H17Cl5N4O2 — CID 122618195

About 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)benzamide

2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)benzamide (PubChem CID 122618195) has the molecular formula C25H17Cl5N4O2 and a molecular weight of 582.70 g/mol. Its IUPAC name is 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)benzamide
• PubChem CID: 122618195
• Molecular Formula: C25H17Cl5N4O2
• Molecular Weight: 582.70 g/mol
• Exact Mass: 579.98
• IUPAC Name: 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)benzamide
• SMILES: Cn1ccc2cc(NC(=O)c3cc(NC(=O)C4C(c5cc(Cl)cc(Cl)c5)C4(Cl)Cl)ccc3Cl)cnc21
• InChI: InChI=1S/C25H17Cl5N4O2/c1-34-5-4-12-8-17(11-31-22(12)34)33-23(35)18-10-16(2-3-19(18)28)32-24(36)21-20(25(21,29)30)13-6-14(26)9-15(27)7-13/h2-11,20-21H,1H3,(H,32,36)(H,33,35)
• InChIKey: YYPPQSHATJHGAZ-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)benzamide?

The IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)benzamide (CID 122618195) is 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)benzamide.

What is the SMILES notation for 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)benzamide?

The canonical SMILES for 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)benzamide is Cn1ccc2cc(NC(=O)c3cc(NC(=O)C4C(c5cc(Cl)cc(Cl)c5)C4(Cl)Cl)ccc3Cl)cnc21.

What is the InChIKey of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)benzamide?

The InChIKey is YYPPQSHATJHGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl5N4O2/c1-34-5-4-12-8-17(11-31-22(12)34)33-23(35)18-10-16(2-3-19(18)28)32-24(36)21-20(25(21,29)30)13-6-14(26)9-15(27)7-13/h2-11,20-21H,1H3,(H,32,36)(H,33,35).

What are the key properties of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)benzamide?

2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)benzamide has a molecular weight of 582.70 g/mol, XLogP of 7.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)benzamide is sourced from PubChem (CID 122618195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).