[(3aR,6aS)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(4-cyclopropylimidazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone

C26H30ClFN4O2 — CID 166083985

About [(3aR,6aS)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(4-cyclopropylimidazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone

[(3aR,6aS)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(4-cyclopropylimidazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166083985) has the molecular formula C26H30ClFN4O2 and a molecular weight of 485.00 g/mol. Its IUPAC name is [(3aR,6aS)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(4-cyclopropylimidazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [(3aR,6aS)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(4-cyclopropylimidazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
• PubChem CID: 166083985
• Molecular Formula: C26H30ClFN4O2
• Molecular Weight: 485.00 g/mol
• Exact Mass: 484.20
• IUPAC Name: [(3aR,6aS)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(4-cyclopropylimidazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
• SMILES: O=C(N1C[C@H]2CC(Oc3ccc(F)cc3Cl)C[C@H]2C1)N1CC2(CC(n3cnc(C4CC4)c3)C2)C1
• InChI: InChI=1S/C26H30ClFN4O2/c27-22-7-19(28)3-4-24(22)34-21-5-17-10-30(11-18(17)6-21)25(33)32-13-26(14-32)8-20(9-26)31-12-23(29-15-31)16-1-2-16/h3-4,7,12,15-18,20-21H,1-2,5-6,8-11,13-14H2/t17-,18+,21?
• InChIKey: LNFLPQDYOWISLH-HTZLVSCSSA-N
• XLogP: 5.10
• TPSA: 50.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.00
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(4-cyclopropylimidazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?

The IUPAC name of [(3aR,6aS)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(4-cyclopropylimidazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166083985) is [(3aR,6aS)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(4-cyclopropylimidazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone.

What is the SMILES notation for [(3aR,6aS)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(4-cyclopropylimidazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?

The canonical SMILES for [(3aR,6aS)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(4-cyclopropylimidazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1C[C@H]2CC(Oc3ccc(F)cc3Cl)C[C@H]2C1)N1CC2(CC(n3cnc(C4CC4)c3)C2)C1.

What is the InChIKey of [(3aR,6aS)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(4-cyclopropylimidazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?

The InChIKey is LNFLPQDYOWISLH-HTZLVSCSSA-N. The full InChI is InChI=1S/C26H30ClFN4O2/c27-22-7-19(28)3-4-24(22)34-21-5-17-10-30(11-18(17)6-21)25(33)32-13-26(14-32)8-20(9-26)31-12-23(29-15-31)16-1-2-16/h3-4,7,12,15-18,20-21H,1-2,5-6,8-11,13-14H2/t17-,18+,21?.

What are the key properties of [(3aR,6aS)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(4-cyclopropylimidazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?

[(3aR,6aS)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(4-cyclopropylimidazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 485.00 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,6aS)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(4-cyclopropylimidazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166083985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).