2-chloro-4-fluoro-5-[3-(2-methoxyphenyl)prop-2-enoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide

C24H18ClFN4O3 — CID 67007164

About 2-chloro-4-fluoro-5-[3-(2-methoxyphenyl)prop-2-enoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide

2-chloro-4-fluoro-5-[3-(2-methoxyphenyl)prop-2-enoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide (PubChem CID 67007164) has the molecular formula C24H18ClFN4O3 and a molecular weight of 464.88 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[3-(2-methoxyphenyl)prop-2-enoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-fluoro-5-[3-(2-methoxyphenyl)prop-2-enoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
• PubChem CID: 67007164
• Molecular Formula: C24H18ClFN4O3
• Molecular Weight: 464.88 g/mol
• Exact Mass: 464.11
• IUPAC Name: 2-chloro-4-fluoro-5-[3-(2-methoxyphenyl)prop-2-enoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
• SMILES: COc1ccccc1C=CC(=O)Nc1cc(C(=O)Nc2cnc3[nH]ccc3c2)c(Cl)cc1F
• InChI: InChI=1S/C24H18ClFN4O3/c1-33-21-5-3-2-4-14(21)6-7-22(31)30-20-11-17(18(25)12-19(20)26)24(32)29-16-10-15-8-9-27-23(15)28-13-16/h2-13H,1H3,(H,27,28)(H,29,32)(H,30,31)
• InChIKey: CNZISOHPUCUEOV-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 96.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.88
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-chloro-4-fluoro-5-[3-(2-methoxyphenyl)prop-2-enoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide (CID 67007164) is 2-chloro-4-fluoro-5-[3-(2-methoxyphenyl)prop-2-enoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide.

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

The canonical SMILES for 2-chloro-4-fluoro-5-[3-(2-methoxyphenyl)prop-2-enoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide is COc1ccccc1C=CC(=O)Nc1cc(C(=O)Nc2cnc3[nH]ccc3c2)c(Cl)cc1F.

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

The InChIKey is CNZISOHPUCUEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4O3/c1-33-21-5-3-2-4-14(21)6-7-22(31)30-20-11-17(18(25)12-19(20)26)24(32)29-16-10-15-8-9-27-23(15)28-13-16/h2-13H,1H3,(H,27,28)(H,29,32)(H,30,31).

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

2-chloro-4-fluoro-5-[3-(2-methoxyphenyl)prop-2-enoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide has a molecular weight of 464.88 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-fluoro-5-[3-(2-methoxyphenyl)prop-2-enoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide is sourced from PubChem (CID 67007164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).