[(3aR,5S,6aS)-5-(3,4-difluorophenoxy)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone

C26H31F2N5O2 — CID 166084379

About [(3aR,5S,6aS)-5-(3,4-difluorophenoxy)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone

[(3aR,5S,6aS)-5-(3,4-difluorophenoxy)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166084379) has the molecular formula C26H31F2N5O2 and a molecular weight of 483.56 g/mol. Its IUPAC name is [(3aR,5S,6aS)-5-(3,4-difluorophenoxy)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [(3aR,5S,6aS)-5-(3,4-difluorophenoxy)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
• PubChem CID: 166084379
• Molecular Formula: C26H31F2N5O2
• Molecular Weight: 483.56 g/mol
• Exact Mass: 483.24
• IUPAC Name: [(3aR,5S,6aS)-5-(3,4-difluorophenoxy)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
• SMILES: C[C@@]12C[C@@H](Oc3ccc(F)c(F)c3)C[C@@H]1CN(C(=O)N1CC3(CC(n4cnc(C5CC5)n4)C3)C1)C2
• InChI: InChI=1S/C26H31F2N5O2/c1-25-10-20(35-19-4-5-21(27)22(28)7-19)6-17(25)11-31(12-25)24(34)32-13-26(14-32)8-18(9-26)33-15-29-23(30-33)16-2-3-16/h4-5,7,15-18,20H,2-3,6,8-14H2,1H3/t17-,20+,25+/m1/s1
• InChIKey: AABBCFYDWUMMHW-AUBMYDRESA-N
• XLogP: 4.37
• TPSA: 63.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.56
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6aS)-5-(3,4-difluorophenoxy)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?

The IUPAC name of [(3aR,5S,6aS)-5-(3,4-difluorophenoxy)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166084379) is [(3aR,5S,6aS)-5-(3,4-difluorophenoxy)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone.

What is the SMILES notation for [(3aR,5S,6aS)-5-(3,4-difluorophenoxy)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?

The canonical SMILES for [(3aR,5S,6aS)-5-(3,4-difluorophenoxy)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is C[C@@]12C[C@@H](Oc3ccc(F)c(F)c3)C[C@@H]1CN(C(=O)N1CC3(CC(n4cnc(C5CC5)n4)C3)C1)C2.

What is the InChIKey of [(3aR,5S,6aS)-5-(3,4-difluorophenoxy)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?

The InChIKey is AABBCFYDWUMMHW-AUBMYDRESA-N. The full InChI is InChI=1S/C26H31F2N5O2/c1-25-10-20(35-19-4-5-21(27)22(28)7-19)6-17(25)11-31(12-25)24(34)32-13-26(14-32)8-18(9-26)33-15-29-23(30-33)16-2-3-16/h4-5,7,15-18,20H,2-3,6,8-14H2,1H3/t17-,20+,25+/m1/s1.

What are the key properties of [(3aR,5S,6aS)-5-(3,4-difluorophenoxy)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?

[(3aR,5S,6aS)-5-(3,4-difluorophenoxy)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 483.56 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5S,6aS)-5-(3,4-difluorophenoxy)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166084379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).