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

C26H30F3N5O3 — CID 170774025

IUPAC[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
SMILESO=C(N1CC2CC(Oc3ccc(OC(F)F)cc3F)CC2C1)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
InChIKeySVAUHKWIJKJRSF-UHFFFAOYSA-N
MW517.55 g/mol
LogP4.44
Rot. Bonds6

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

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone (PubChem CID 170774025) has the molecular formula C26H30F3N5O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
PubChem CID170774025
Molecular FormulaC26H30F3N5O3
Molecular Weight517.55 g/mol
Exact Mass517.23
IUPAC Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
SMILESO=C(N1CC2CC(Oc3ccc(OC(F)F)cc3F)CC2C1)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
InChIKeySVAUHKWIJKJRSF-UHFFFAOYSA-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 [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone?
The IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone (CID 170774025) is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone.
What is the SMILES notation for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone?
The canonical SMILES for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone is O=C(N1CC2CC(Oc3ccc(OC(F)F)cc3F)CC2C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1.
What is the InChIKey of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone?
The InChIKey is SVAUHKWIJKJRSF-UHFFFAOYSA-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.
What are the key properties of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone?
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-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 [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone is sourced from PubChem (CID 170774025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).