N-[2-[4,4-difluoro-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

C27H22F2N4O5 — CID 168949027

About N-[2-[4,4-difluoro-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

N-[2-[4,4-difluoro-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 168949027) has the molecular formula C27H22F2N4O5 and a molecular weight of 520.49 g/mol. Its IUPAC name is N-[2-[4,4-difluoro-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4,4-difluoro-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
• PubChem CID: 168949027
• Molecular Formula: C27H22F2N4O5
• Molecular Weight: 520.49 g/mol
• Exact Mass: 520.16
• IUPAC Name: N-[2-[4,4-difluoro-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
• SMILES: Cc1cc(=O)oc2cc(NC(=O)C3CC(F)(F)CN3C(=O)CNC(=O)c3ccnc4ccccc34)ccc12
• InChI: InChI=1S/C27H22F2N4O5/c1-15-10-24(35)38-22-11-16(6-7-17(15)22)32-26(37)21-12-27(28,29)14-33(21)23(34)13-31-25(36)19-8-9-30-20-5-3-2-4-18(19)20/h2-11,21H,12-14H2,1H3,(H,31,36)(H,32,37)
• InChIKey: BUKRCUXUQSUZJL-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 121.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.49
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4,4-difluoro-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

The IUPAC name of N-[2-[4,4-difluoro-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 168949027) is N-[2-[4,4-difluoro-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

What is the SMILES notation for N-[2-[4,4-difluoro-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

The canonical SMILES for N-[2-[4,4-difluoro-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is Cc1cc(=O)oc2cc(NC(=O)C3CC(F)(F)CN3C(=O)CNC(=O)c3ccnc4ccccc34)ccc12.

What is the InChIKey of N-[2-[4,4-difluoro-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

The InChIKey is BUKRCUXUQSUZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O5/c1-15-10-24(35)38-22-11-16(6-7-17(15)22)32-26(37)21-12-27(28,29)14-33(21)23(34)13-31-25(36)19-8-9-30-20-5-3-2-4-18(19)20/h2-11,21H,12-14H2,1H3,(H,31,36)(H,32,37).

What are the key properties of N-[2-[4,4-difluoro-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

N-[2-[4,4-difluoro-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 520.49 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4,4-difluoro-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 168949027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).