2-(3-acetamidophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide

C25H21F2N5O3 — CID 154942046

About 2-(3-acetamidophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide

2-(3-acetamidophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 154942046) has the molecular formula C25H21F2N5O3 and a molecular weight of 477.47 g/mol. Its IUPAC name is 2-(3-acetamidophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-(3-acetamidophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide
• PubChem CID: 154942046
• Molecular Formula: C25H21F2N5O3
• Molecular Weight: 477.47 g/mol
• Exact Mass: 477.16
• IUPAC Name: 2-(3-acetamidophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide
• SMILES: CC(=O)Nc1cccc(-c2cc(C(=O)NCC(=O)N3CC(F)(F)CC3C#N)c3ccccc3n2)c1
• InChI: InChI=1S/C25H21F2N5O3/c1-15(33)30-17-6-4-5-16(9-17)22-10-20(19-7-2-3-8-21(19)31-22)24(35)29-13-23(34)32-14-25(26,27)11-18(32)12-28/h2-10,18H,11,13-14H2,1H3,(H,29,35)(H,30,33)
• InChIKey: JGCQAHCRBYWTLR-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 115.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.47
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamidophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide?

The IUPAC name of 2-(3-acetamidophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide (CID 154942046) is 2-(3-acetamidophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide.

What is the SMILES notation for 2-(3-acetamidophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide?

The canonical SMILES for 2-(3-acetamidophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide is CC(=O)Nc1cccc(-c2cc(C(=O)NCC(=O)N3CC(F)(F)CC3C#N)c3ccccc3n2)c1.

What is the InChIKey of 2-(3-acetamidophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide?

The InChIKey is JGCQAHCRBYWTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O3/c1-15(33)30-17-6-4-5-16(9-17)22-10-20(19-7-2-3-8-21(19)31-22)24(35)29-13-23(34)32-14-25(26,27)11-18(32)12-28/h2-10,18H,11,13-14H2,1H3,(H,29,35)(H,30,33).

What are the key properties of 2-(3-acetamidophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide?

2-(3-acetamidophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 477.47 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-acetamidophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 154942046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).