5-[[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]-2-fluorobenzonitrile

C26H29FN6O2 — CID 170774024

IUPAC5-[[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]-2-fluorobenzonitrile
SMILESN#Cc1cc(OC2CC3CN(C(=O)N4CC5(CC(n6cnc(C7CC7)n6)C5)C4)CC3C2)ccc1F
InChIInChI=1S/C26H29FN6O2/c27-23-4-3-21(5-17(23)10-28)35-22-6-18-11-31(12-19(18)7-22)25(34)32-13-26(14-32)8-20(9-26)33-15-29-24(30-33)16-1-2-16/h3-5,15-16,18-20,22H,1-2,6-9,11-14H2
InChIKeyGMZFWHRIOLDKCQ-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.71
Rot. Bonds4

About 5-[[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]-2-fluorobenzonitrile

5-[[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]-2-fluorobenzonitrile (PubChem CID 170774024) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 5-[[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]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[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]-2-fluorobenzonitrile
PubChem CID170774024
Molecular FormulaC26H29FN6O2
Molecular Weight476.56 g/mol
Exact Mass476.23
IUPAC Name5-[[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]-2-fluorobenzonitrile
SMILESN#Cc1cc(OC2CC3CN(C(=O)N4CC5(CC(n6cnc(C7CC7)n6)C5)C4)CC3C2)ccc1F
InChIInChI=1S/C26H29FN6O2/c27-23-4-3-21(5-17(23)10-28)35-22-6-18-11-31(12-19(18)7-22)25(34)32-13-26(14-32)8-20(9-26)33-15-29-24(30-33)16-1-2-16/h3-5,15-16,18-20,22H,1-2,6-9,11-14H2
InChIKeyGMZFWHRIOLDKCQ-UHFFFAOYSA-N
XLogP3.71
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[[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]-2-fluorobenzonitrile 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
2-[(2-Acetyl-2-azaspiro[3.3]heptan-6-yl)oxy]-5-(trifluoromethoxy)benzonitrile;3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole
CID 166083964
(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
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084223
[(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

Frequently Asked Questions

What is the IUPAC name of 5-[[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]-2-fluorobenzonitrile?
The IUPAC name of 5-[[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]-2-fluorobenzonitrile (CID 170774024) is 5-[[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]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[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]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[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]-2-fluorobenzonitrile is N#Cc1cc(OC2CC3CN(C(=O)N4CC5(CC(n6cnc(C7CC7)n6)C5)C4)CC3C2)ccc1F.
What is the InChIKey of 5-[[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]-2-fluorobenzonitrile?
The InChIKey is GMZFWHRIOLDKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2/c27-23-4-3-21(5-17(23)10-28)35-22-6-18-11-31(12-19(18)7-22)25(34)32-13-26(14-32)8-20(9-26)33-15-29-24(30-33)16-1-2-16/h3-5,15-16,18-20,22H,1-2,6-9,11-14H2.
What are the key properties of 5-[[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]-2-fluorobenzonitrile?
5-[[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]-2-fluorobenzonitrile has a molecular weight of 476.56 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[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]-2-fluorobenzonitrile is sourced from PubChem (CID 170774024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).