N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-[4-(4-fluorobenzoyl)-1-methylpiperazin-1-ium-1-yl]propoxy]quinoline-4-carboxamide

C32H34F3N6O4+ — CID 170605848

About N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-[4-(4-fluorobenzoyl)-1-methylpiperazin-1-ium-1-yl]propoxy]quinoline-4-carboxamide

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-[4-(4-fluorobenzoyl)-1-methylpiperazin-1-ium-1-yl]propoxy]quinoline-4-carboxamide (PubChem CID 170605848) has the molecular formula C32H34F3N6O4+ and a molecular weight of 623.66 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-[4-(4-fluorobenzoyl)-1-methylpiperazin-1-ium-1-yl]propoxy]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-[4-(4-fluorobenzoyl)-1-methylpiperazin-1-ium-1-yl]propoxy]quinoline-4-carboxamide
• PubChem CID: 170605848
• Molecular Formula: C32H34F3N6O4+
• Molecular Weight: 623.66 g/mol
• Exact Mass: 623.26
• IUPAC Name: N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-[4-(4-fluorobenzoyl)-1-methylpiperazin-1-ium-1-yl]propoxy]quinoline-4-carboxamide
• SMILES: C[N+]1(CCCOc2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)c3c2)CCN(C(=O)c2ccc(F)cc2)CC1
• InChI: InChI=1S/C32H33F3N6O4/c1-41(14-11-39(12-15-41)31(44)22-3-5-23(33)6-4-22)13-2-16-45-25-7-8-28-27(17-25)26(9-10-37-28)30(43)38-20-29(42)40-21-32(34,35)18-24(40)19-36/h3-10,17,24H,2,11-16,18,20-21H2,1H3/p+1/t24-/m0/s1
• InChIKey: MLJJTYGCPJYHOU-DEOSSOPVSA-O
• XLogP: 3.23
• TPSA: 115.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.66
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-[4-(4-fluorobenzoyl)-1-methylpiperazin-1-ium-1-yl]propoxy]quinoline-4-carboxamide?

The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-[4-(4-fluorobenzoyl)-1-methylpiperazin-1-ium-1-yl]propoxy]quinoline-4-carboxamide (CID 170605848) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-[4-(4-fluorobenzoyl)-1-methylpiperazin-1-ium-1-yl]propoxy]quinoline-4-carboxamide.

What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-[4-(4-fluorobenzoyl)-1-methylpiperazin-1-ium-1-yl]propoxy]quinoline-4-carboxamide?

The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-[4-(4-fluorobenzoyl)-1-methylpiperazin-1-ium-1-yl]propoxy]quinoline-4-carboxamide is C[N+]1(CCCOc2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)c3c2)CCN(C(=O)c2ccc(F)cc2)CC1.

What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-[4-(4-fluorobenzoyl)-1-methylpiperazin-1-ium-1-yl]propoxy]quinoline-4-carboxamide?

The InChIKey is MLJJTYGCPJYHOU-DEOSSOPVSA-O. The full InChI is InChI=1S/C32H33F3N6O4/c1-41(14-11-39(12-15-41)31(44)22-3-5-23(33)6-4-22)13-2-16-45-25-7-8-28-27(17-25)26(9-10-37-28)30(43)38-20-29(42)40-21-32(34,35)18-24(40)19-36/h3-10,17,24H,2,11-16,18,20-21H2,1H3/p+1/t24-/m0/s1.

What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-[4-(4-fluorobenzoyl)-1-methylpiperazin-1-ium-1-yl]propoxy]quinoline-4-carboxamide?

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-[4-(4-fluorobenzoyl)-1-methylpiperazin-1-ium-1-yl]propoxy]quinoline-4-carboxamide has a molecular weight of 623.66 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-[4-(4-fluorobenzoyl)-1-methylpiperazin-1-ium-1-yl]propoxy]quinoline-4-carboxamide is sourced from PubChem (CID 170605848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).