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

C26H30F3N5O3 — CID 166083960

IUPAC[(3aR,6aS)-5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1C[C@H]2CC(Oc3ccc(OC(F)F)cc3F)C[C@H]2C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C26H30F3N5O3/c27-21-7-19(37-24(28)29)3-4-22(21)36-20-5-16-10-32(11-17(16)6-20)25(35)33-12-26(13-33)8-18(9-26)34-14-30-23(31-34)15-1-2-15/h3-4,7,14-18,20,24H,1-2,5-6,8-13H2/t16-,17+,20?
InChIKeySVAUHKWIJKJRSF-XEWABKELSA-N
MW517.55 g/mol
LogP4.44
Rot. Bonds6

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

[(3aR,6aS)-5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166083960) has the molecular formula C26H30F3N5O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is [(3aR,6aS)-5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[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,6aS)-5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID166083960
Molecular FormulaC26H30F3N5O3
Molecular Weight517.55 g/mol
Exact Mass517.23
IUPAC Name[(3aR,6aS)-5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1C[C@H]2CC(Oc3ccc(OC(F)F)cc3F)C[C@H]2C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C26H30F3N5O3/c27-21-7-19(37-24(28)29)3-4-22(21)36-20-5-16-10-32(11-17(16)6-20)25(35)33-12-26(13-33)8-18(9-26)34-14-30-23(31-34)15-1-2-15/h3-4,7,14-18,20,24H,1-2,5-6,8-13H2/t16-,17+,20?
InChIKeySVAUHKWIJKJRSF-XEWABKELSA-N
XLogP4.44
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,6aS)-5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

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Related Compounds

CID 166083933
CID 166083933
CID 166083975
CID 166083975
CID 166084039
CID 166084039
CID 166084065
CID 166084065
CID 166084119
CID 166084119
CID 166084134
CID 166084134
CID 166084145
CID 166084145
CID 166084200
CID 166084200
CID 166084223
CID 166084223
CID 166084240
CID 166084240
CID 166084247
CID 166084247
CID 166084267
CID 166084267

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[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,6aS)-5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166083960) is [(3aR,6aS)-5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[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,6aS)-5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[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,6aS)-5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1C[C@H]2CC(Oc3ccc(OC(F)F)cc3F)C[C@H]2C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1.
What is the InChIKey of [(3aR,6aS)-5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is SVAUHKWIJKJRSF-XEWABKELSA-N. The full InChI is InChI=1S/C26H30F3N5O3/c27-21-7-19(37-24(28)29)3-4-22(21)36-20-5-16-10-32(11-17(16)6-20)25(35)33-12-26(13-33)8-18(9-26)34-14-30-23(31-34)15-1-2-15/h3-4,7,14-18,20,24H,1-2,5-6,8-13H2/t16-,17+,20?.
What are the key properties of [(3aR,6aS)-5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
[(3aR,6aS)-5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[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 517.55 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[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 166083960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).