[(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

C27H34FN5O3 — CID 166084384

IUPAC[(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
SMILESCOc1cc(F)ccc1O[C@H]1C[C@@H]2CN(C(=O)N3CC4(CC(n5cnc(C6CC6)n5)C4)C3)C[C@]2(C)C1
InChIInChI=1S/C27H34FN5O3/c1-26-11-21(36-22-6-5-19(28)8-23(22)35-2)7-18(26)12-31(13-26)25(34)32-14-27(15-32)9-20(10-27)33-16-29-24(30-33)17-3-4-17/h5-6,8,16-18,20-21H,3-4,7,9-15H2,1-2H3/t18-,21+,26+/m1/s1
InChIKeyYRCCMQKZWDACLS-JDITYXQVSA-N
MW495.60 g/mol
LogP4.24
Rot. Bonds5

About [(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

[(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 (PubChem CID 166084384) has the molecular formula C27H34FN5O3 and a molecular weight of 495.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID166084384
Molecular FormulaC27H34FN5O3
Molecular Weight495.60 g/mol
Exact Mass495.26
IUPAC Name[(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
SMILESCOc1cc(F)ccc1O[C@H]1C[C@@H]2CN(C(=O)N3CC4(CC(n5cnc(C6CC6)n5)C4)C3)C[C@]2(C)C1
InChIInChI=1S/C27H34FN5O3/c1-26-11-21(36-22-6-5-19(28)8-23(22)35-2)7-18(26)12-31(13-26)25(34)32-14-27(15-32)9-20(10-27)33-16-29-24(30-33)17-3-4-17/h5-6,8,16-18,20-21H,3-4,7,9-15H2,1-2H3/t18-,21+,26+/m1/s1
InChIKeyYRCCMQKZWDACLS-JDITYXQVSA-N
XLogP4.24
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(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 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
(3aR,5S,6aS)-2-[1-[[2-(3-cyclopropyl-1,2,4-triazol-1-yl)spiro[3.3]heptan-6-yl]methyl]cyclobutyl]-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 166083975
[(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
[(3aS,6aR)-5-(4-fluoro-2-methylsulfanylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084134
[(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
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
CID 170774015
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[2-fluoro-4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
CID 170774017
2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-(trifluoromethyl)benzonitrile
CID 170774018

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc(F)ccc1O[C@H]1C[C@@H]2CN(C(=O)N3CC4(CC(n5cnc(C6CC6)n5)C4)C3)C[C@]2(C)C1.
What is the InChIKey of [(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?
The InChIKey is YRCCMQKZWDACLS-JDITYXQVSA-N. The full InChI is InChI=1S/C27H34FN5O3/c1-26-11-21(36-22-6-5-19(28)8-23(22)35-2)7-18(26)12-31(13-26)25(34)32-14-27(15-32)9-20(10-27)33-16-29-24(30-33)17-3-4-17/h5-6,8,16-18,20-21H,3-4,7,9-15H2,1-2H3/t18-,21+,26+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 495.60 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 166084384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).