2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)benzamide

C₂₄H₁₅Cl₅N₄O₂ — CID 122619417

About 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)benzamide

2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)benzamide (PubChem CID 122619417) has the molecular formula C₂₄H₁₅Cl₅N₄O₂ and a molecular weight of 568.68 g/mol. Its IUPAC name is 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)benzamide
• PubChem CID: 122619417
• Molecular Formula: C₂₄H₁₅Cl₅N₄O₂
• Molecular Weight: 568.68 g/mol
• Exact Mass: 565.96
• IUPAC Name: 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)benzamide
• SMILES: O=C(Nc1ccc2cc[nH]c2n1)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C24H15Cl5N4O2/c25-13-7-12(8-14(26)9-13)19-20(24(19,28)29)23(35)31-15-2-3-17(27)16(10-15)22(34)33-18-4-1-11-5-6-30-21(11)32-18/h1-10,19-20H,(H,31,35)(H2,30,32,33,34)
• InChIKey: RJQBYCXTABRHLG-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-(1H-pyrrolo[2,3-b]pyridin-6-yl)benzamide?

The IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)benzamide (CID 122619417) is 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)benzamide.

What is the SMILES notation for 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)benzamide?

The canonical SMILES for 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)benzamide is O=C(Nc1ccc2cc[nH]c2n1)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)benzamide?

The InChIKey is RJQBYCXTABRHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl5N4O2/c25-13-7-12(8-14(26)9-13)19-20(24(19,28)29)23(35)31-15-2-3-17(27)16(10-15)22(34)33-18-4-1-11-5-6-30-21(11)32-18/h1-10,19-20H,(H,31,35)(H2,30,32,33,34).

What are the key properties of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)benzamide?

2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)benzamide has a molecular weight of 568.68 g/mol, XLogP of 7.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 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-(1H-pyrrolo[2,3-b]pyridin-6-yl)benzamide is sourced from PubChem (CID 122619417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122619417 — identifiers, structure, computed properties (public domain)

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