N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carboxamide

C28H37F2N5O4 — CID 177064082

About N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carboxamide

N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carboxamide (PubChem CID 177064082) has the molecular formula C28H37F2N5O4 and a molecular weight of 545.63 g/mol. Its IUPAC name is N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carboxamide
• PubChem CID: 177064082
• Molecular Formula: C28H37F2N5O4
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.28
• IUPAC Name: N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carboxamide
• SMILES: CC(C)C(=O)C1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CCN(C)CC3)cc12
• InChI: InChI=1S/C28H37F2N5O4/c1-19(2)26(37)24-16-28(29,30)18-35(24)25(36)17-32-27(38)21-7-8-31-23-6-5-20(15-22(21)23)39-14-4-9-34-12-10-33(3)11-13-34/h5-8,15,19,24H,4,9-14,16-18H2,1-3H3,(H,32,38)
• InChIKey: UKVMQYTVVPFKBX-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.63
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carboxamide?

The IUPAC name of N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carboxamide (CID 177064082) is N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carboxamide.

What is the SMILES notation for N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carboxamide?

The canonical SMILES for N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carboxamide is CC(C)C(=O)C1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CCN(C)CC3)cc12.

What is the InChIKey of N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carboxamide?

The InChIKey is UKVMQYTVVPFKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2N5O4/c1-19(2)26(37)24-16-28(29,30)18-35(24)25(36)17-32-27(38)21-7-8-31-23-6-5-20(15-22(21)23)39-14-4-9-34-12-10-33(3)11-13-34/h5-8,15,19,24H,4,9-14,16-18H2,1-3H3,(H,32,38).

What are the key properties of N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carboxamide?

N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carboxamide has a molecular weight of 545.63 g/mol, XLogP of 2.44, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carboxamide is sourced from PubChem (CID 177064082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).