[(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C26H35F3N4O3 — CID 58305856

About [(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

[(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 58305856) has the molecular formula C26H35F3N4O3 and a molecular weight of 508.59 g/mol. Its IUPAC name is [(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
• PubChem CID: 58305856
• Molecular Formula: C26H35F3N4O3
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.27
• IUPAC Name: [(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
• SMILES: CO[C@@H]1COCC[C@@H]1C[C@@H]1C=C[C@@](C(=O)N2C[C@H]3C[C@@H]2CN3c2cncc(C(F)(F)F)n2)(C(C)C)C1
• InChI: InChI=1S/C26H35F3N4O3/c1-16(2)25(6-4-17(10-25)8-18-5-7-36-15-21(18)35-3)24(34)33-14-19-9-20(33)13-32(19)23-12-30-11-22(31-23)26(27,28)29/h4,6,11-12,16-21H,5,7-10,13-15H2,1-3H3/t17-,18+,19+,20+,21+,25-/m0/s1
• InChIKey: GOTMTLRBAGGXLY-KHMXZZJMSA-N
• XLogP: 3.94
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?

The IUPAC name of [(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 58305856) is [(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

What is the SMILES notation for [(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?

The canonical SMILES for [(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is CO[C@@H]1COCC[C@@H]1C[C@@H]1C=C[C@@](C(=O)N2C[C@H]3C[C@@H]2CN3c2cncc(C(F)(F)F)n2)(C(C)C)C1.

What is the InChIKey of [(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?

The InChIKey is GOTMTLRBAGGXLY-KHMXZZJMSA-N. The full InChI is InChI=1S/C26H35F3N4O3/c1-16(2)25(6-4-17(10-25)8-18-5-7-36-15-21(18)35-3)24(34)33-14-19-9-20(33)13-32(19)23-12-30-11-22(31-23)26(27,28)29/h4,6,11-12,16-21H,5,7-10,13-15H2,1-3H3/t17-,18+,19+,20+,21+,25-/m0/s1.

What are the key properties of [(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?

[(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 508.59 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 58305856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).