[5-(2-chloro-4-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

C25H29ClFN5O2 — CID 170774066

IUPAC[5-(2-chloro-4-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(N1CC2CC(Oc3ccc(F)cc3Cl)CC2C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C25H29ClFN5O2/c26-21-7-18(27)3-4-22(21)34-20-5-16-10-30(11-17(16)6-20)24(33)31-12-25(13-31)8-19(9-25)32-14-28-23(29-32)15-1-2-15/h3-4,7,14-17,19-20H,1-2,5-6,8-13H2
InChIKeySCQSDGQPIZGXAQ-UHFFFAOYSA-N
MW485.99 g/mol
LogP4.49
Rot. Bonds4

About [5-(2-chloro-4-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

[5-(2-chloro-4-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 170774066) has the molecular formula C25H29ClFN5O2 and a molecular weight of 485.99 g/mol. Its IUPAC name is [5-(2-chloro-4-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[5-(2-chloro-4-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 CID170774066
Molecular FormulaC25H29ClFN5O2
Molecular Weight485.99 g/mol
Exact Mass485.20
IUPAC Name[5-(2-chloro-4-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(N1CC2CC(Oc3ccc(F)cc3Cl)CC2C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C25H29ClFN5O2/c26-21-7-18(27)3-4-22(21)34-20-5-16-10-30(11-17(16)6-20)24(33)31-12-25(13-31)8-19(9-25)32-14-28-23(29-32)15-1-2-15/h3-4,7,14-17,19-20H,1-2,5-6,8-13H2
InChIKeySCQSDGQPIZGXAQ-UHFFFAOYSA-N
XLogP4.49
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.99
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [5-(2-chloro-4-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

[(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
[(3aS,6aR)-5-(2,4,6-trifluorophenoxy)-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 166084039
[3-(4-Chloro-2-fluorophenoxy)azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084130
[(3aS,6aR)-5-(2-chloro-4-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 166084240
[5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-4-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084247
[(3aR,5S,6aS)-5-(2,4-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 166084267
[(3aR)-5-[2-fluoro-4-(trifluoromethyl)phenoxy]-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 166084331
[(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
[(3aR,5S,6aS)-5-(4-fluoro-2-methoxyphenoxy)-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 166084384
[6-(2-Chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 170565623
[6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 170636366
[6-(2-Chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 170636367

Frequently Asked Questions

What is the IUPAC name of [5-(2-chloro-4-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 [5-(2-chloro-4-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 170774066) is [5-(2-chloro-4-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 [5-(2-chloro-4-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 [5-(2-chloro-4-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(N1CC2CC(Oc3ccc(F)cc3Cl)CC2C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1.
What is the InChIKey of [5-(2-chloro-4-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 SCQSDGQPIZGXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN5O2/c26-21-7-18(27)3-4-22(21)34-20-5-16-10-30(11-17(16)6-20)24(33)31-12-25(13-31)8-19(9-25)32-14-28-23(29-32)15-1-2-15/h3-4,7,14-17,19-20H,1-2,5-6,8-13H2.
What are the key properties of [5-(2-chloro-4-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?
[5-(2-chloro-4-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 485.99 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chloro-4-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 170774066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).