N-[3-[(2R)-1-[6-(3-aminophenyl)pyrazin-2-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;methanesulfinate

C28H26F3N4O3S- — CID 161184306

About N-[3-[(2R)-1-[6-(3-aminophenyl)pyrazin-2-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;methanesulfinate

N-[3-[(2R)-1-[6-(3-aminophenyl)pyrazin-2-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;methanesulfinate (PubChem CID 161184306) has the molecular formula C28H26F3N4O3S- and a molecular weight of 555.60 g/mol. Its IUPAC name is N-[3-[(2R)-1-[6-(3-aminophenyl)pyrazin-2-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;methanesulfinate.

Molecular Properties

• Compound Name: N-[3-[(2R)-1-[6-(3-aminophenyl)pyrazin-2-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;methanesulfinate
• PubChem CID: 161184306
• Molecular Formula: C28H26F3N4O3S-
• Molecular Weight: 555.60 g/mol
• Exact Mass: 555.17
• IUPAC Name: N-[3-[(2R)-1-[6-(3-aminophenyl)pyrazin-2-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;methanesulfinate
• SMILES: CS(=O)[O-].C[C@H](Cc1cncc(-c2cccc(N)c2)n1)c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C27H23F3N4O.CH4O2S/c1-17(11-24-15-32-16-25(33-24)19-6-3-9-22(31)13-19)18-5-4-10-23(14-18)34-26(35)20-7-2-8-21(12-20)27(28,29)30;1-4(2)3/h2-10,12-17H,11,31H2,1H3,(H,34,35);1H3,(H,2,3)/p-1/t17-;/m1./s1
• InChIKey: FMRRPSOIQXFTPY-UNTBIKODSA-M
• XLogP: 5.84
• TPSA: 121.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.60
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R)-1-[6-(3-aminophenyl)pyrazin-2-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;methanesulfinate?

The IUPAC name of N-[3-[(2R)-1-[6-(3-aminophenyl)pyrazin-2-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;methanesulfinate (CID 161184306) is N-[3-[(2R)-1-[6-(3-aminophenyl)pyrazin-2-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;methanesulfinate.

What is the SMILES notation for N-[3-[(2R)-1-[6-(3-aminophenyl)pyrazin-2-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;methanesulfinate?

The canonical SMILES for N-[3-[(2R)-1-[6-(3-aminophenyl)pyrazin-2-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;methanesulfinate is CS(=O)[O-].C[C@H](Cc1cncc(-c2cccc(N)c2)n1)c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of N-[3-[(2R)-1-[6-(3-aminophenyl)pyrazin-2-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;methanesulfinate?

The InChIKey is FMRRPSOIQXFTPY-UNTBIKODSA-M. The full InChI is InChI=1S/C27H23F3N4O.CH4O2S/c1-17(11-24-15-32-16-25(33-24)19-6-3-9-22(31)13-19)18-5-4-10-23(14-18)34-26(35)20-7-2-8-21(12-20)27(28,29)30;1-4(2)3/h2-10,12-17H,11,31H2,1H3,(H,34,35);1H3,(H,2,3)/p-1/t17-;/m1./s1.

What are the key properties of N-[3-[(2R)-1-[6-(3-aminophenyl)pyrazin-2-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;methanesulfinate?

N-[3-[(2R)-1-[6-(3-aminophenyl)pyrazin-2-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;methanesulfinate has a molecular weight of 555.60 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R)-1-[6-(3-aminophenyl)pyrazin-2-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;methanesulfinate is sourced from PubChem (CID 161184306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).