2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]oxiran-2-yl]phenyl]-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine

C29H36F4N4O2 — CID 162573289

About 2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]oxiran-2-yl]phenyl]-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine

2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]oxiran-2-yl]phenyl]-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine (PubChem CID 162573289) has the molecular formula C29H36F4N4O2 and a molecular weight of 548.63 g/mol. Its IUPAC name is 2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]oxiran-2-yl]phenyl]-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]oxiran-2-yl]phenyl]-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine
• PubChem CID: 162573289
• Molecular Formula: C29H36F4N4O2
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.28
• IUPAC Name: 2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]oxiran-2-yl]phenyl]-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine
• SMILES: C[C@H]1CCCN1C1OC1c1ccc(-c2cnc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)cc1F
• InChI: InChI=1S/C29H36F4N4O2/c1-19-4-2-11-37(19)27-26(39-27)22-6-5-21(14-23(22)30)24-15-35-25(16-34-24)38-17-20-7-12-36(13-8-20)18-28(9-3-10-28)29(31,32)33/h5-6,14-16,19-20,26-27H,2-4,7-13,17-18H2,1H3/t19-,26?,27?/m0/s1
• InChIKey: ZTFSDHURKROAEO-NVJGINGZSA-N
• XLogP: 5.99
• TPSA: 54.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]oxiran-2-yl]phenyl]-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine?

The IUPAC name of 2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]oxiran-2-yl]phenyl]-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine (CID 162573289) is 2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]oxiran-2-yl]phenyl]-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine.

What is the SMILES notation for 2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]oxiran-2-yl]phenyl]-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine?

The canonical SMILES for 2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]oxiran-2-yl]phenyl]-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine is C[C@H]1CCCN1C1OC1c1ccc(-c2cnc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)cc1F.

What is the InChIKey of 2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]oxiran-2-yl]phenyl]-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine?

The InChIKey is ZTFSDHURKROAEO-NVJGINGZSA-N. The full InChI is InChI=1S/C29H36F4N4O2/c1-19-4-2-11-37(19)27-26(39-27)22-6-5-21(14-23(22)30)24-15-35-25(16-34-24)38-17-20-7-12-36(13-8-20)18-28(9-3-10-28)29(31,32)33/h5-6,14-16,19-20,26-27H,2-4,7-13,17-18H2,1H3/t19-,26?,27?/m0/s1.

What are the key properties of 2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]oxiran-2-yl]phenyl]-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine?

2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]oxiran-2-yl]phenyl]-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine has a molecular weight of 548.63 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]oxiran-2-yl]phenyl]-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine is sourced from PubChem (CID 162573289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).