2-chloro-5-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide

C22H12ClF5N4O2 — CID 24811799

About 2-chloro-5-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide

2-chloro-5-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide (PubChem CID 24811799) has the molecular formula C22H12ClF5N4O2 and a molecular weight of 494.81 g/mol. Its IUPAC name is 2-chloro-5-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
• PubChem CID: 24811799
• Molecular Formula: C22H12ClF5N4O2
• Molecular Weight: 494.81 g/mol
• Exact Mass: 494.06
• IUPAC Name: 2-chloro-5-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
• SMILES: O=C(Nc1cnc2[nH]ccc2c1)c1cc(N(C(=O)c2ccc(F)cc2F)C(F)F)c(F)cc1Cl
• InChI: InChI=1S/C22H12ClF5N4O2/c23-15-8-17(26)18(32(22(27)28)21(34)13-2-1-11(24)6-16(13)25)7-14(15)20(33)31-12-5-10-3-4-29-19(10)30-9-12/h1-9,22H,(H,29,30)(H,31,33)
• InChIKey: JFEGBOVVEQOGLI-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.81
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide?

The IUPAC name of 2-chloro-5-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide (CID 24811799) is 2-chloro-5-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide.

What is the SMILES notation for 2-chloro-5-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide?

The canonical SMILES for 2-chloro-5-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide is O=C(Nc1cnc2[nH]ccc2c1)c1cc(N(C(=O)c2ccc(F)cc2F)C(F)F)c(F)cc1Cl.

What is the InChIKey of 2-chloro-5-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide?

The InChIKey is JFEGBOVVEQOGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF5N4O2/c23-15-8-17(26)18(32(22(27)28)21(34)13-2-1-11(24)6-16(13)25)7-14(15)20(33)31-12-5-10-3-4-29-19(10)30-9-12/h1-9,22H,(H,29,30)(H,31,33).

What are the key properties of 2-chloro-5-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide?

2-chloro-5-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide has a molecular weight of 494.81 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide is sourced from PubChem (CID 24811799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).