N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[2-(oxan-2-yl)-1H-pyrazol-2-ium-4-yl]quinoxalin-6-amine

C31H37F2N6O3+ — CID 140749531

About N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[2-(oxan-2-yl)-1H-pyrazol-2-ium-4-yl]quinoxalin-6-amine

N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[2-(oxan-2-yl)-1H-pyrazol-2-ium-4-yl]quinoxalin-6-amine (PubChem CID 140749531) has the molecular formula C31H37F2N6O3+ and a molecular weight of 579.67 g/mol. Its IUPAC name is N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[2-(oxan-2-yl)-1H-pyrazol-2-ium-4-yl]quinoxalin-6-amine.

Molecular Properties

• Compound Name: N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[2-(oxan-2-yl)-1H-pyrazol-2-ium-4-yl]quinoxalin-6-amine
• PubChem CID: 140749531
• Molecular Formula: C31H37F2N6O3+
• Molecular Weight: 579.67 g/mol
• Exact Mass: 579.29
• IUPAC Name: N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[2-(oxan-2-yl)-1H-pyrazol-2-ium-4-yl]quinoxalin-6-amine
• SMILES: COc1cc(OC)cc(N(CCCN2CCC(F)(F)C2)c2ccc3ncc(-c4c[nH][n+](C5CCCCO5)c4)nc3c2)c1
• InChI: InChI=1S/C31H36F2N6O3/c1-40-25-14-24(15-26(17-25)41-2)38(11-5-10-37-12-9-31(32,33)21-37)23-7-8-27-28(16-23)36-29(19-34-27)22-18-35-39(20-22)30-6-3-4-13-42-30/h7-8,14-20,30H,3-6,9-13,21H2,1-2H3/p+1
• InChIKey: WPBWTGRGKLPVIA-UHFFFAOYSA-O
• XLogP: 5.50
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.67
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[2-(oxan-2-yl)-1H-pyrazol-2-ium-4-yl]quinoxalin-6-amine?

The IUPAC name of N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[2-(oxan-2-yl)-1H-pyrazol-2-ium-4-yl]quinoxalin-6-amine (CID 140749531) is N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[2-(oxan-2-yl)-1H-pyrazol-2-ium-4-yl]quinoxalin-6-amine.

What is the SMILES notation for N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[2-(oxan-2-yl)-1H-pyrazol-2-ium-4-yl]quinoxalin-6-amine?

The canonical SMILES for N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[2-(oxan-2-yl)-1H-pyrazol-2-ium-4-yl]quinoxalin-6-amine is COc1cc(OC)cc(N(CCCN2CCC(F)(F)C2)c2ccc3ncc(-c4c[nH][n+](C5CCCCO5)c4)nc3c2)c1.

What is the InChIKey of N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[2-(oxan-2-yl)-1H-pyrazol-2-ium-4-yl]quinoxalin-6-amine?

The InChIKey is WPBWTGRGKLPVIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H36F2N6O3/c1-40-25-14-24(15-26(17-25)41-2)38(11-5-10-37-12-9-31(32,33)21-37)23-7-8-27-28(16-23)36-29(19-34-27)22-18-35-39(20-22)30-6-3-4-13-42-30/h7-8,14-20,30H,3-6,9-13,21H2,1-2H3/p+1.

What are the key properties of N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[2-(oxan-2-yl)-1H-pyrazol-2-ium-4-yl]quinoxalin-6-amine?

N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[2-(oxan-2-yl)-1H-pyrazol-2-ium-4-yl]quinoxalin-6-amine has a molecular weight of 579.67 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[2-(oxan-2-yl)-1H-pyrazol-2-ium-4-yl]quinoxalin-6-amine is sourced from PubChem (CID 140749531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).