3-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile

C27H29F3N6O2 — CID 169104287

IUPAC3-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5nc(C6(O)CC6)n[nH]5)C4)C2)C3)cc(C(F)(F)F)c1
InChIInChI=1S/C27H29F3N6O2/c28-27(29,30)20-5-16(3-17(6-20)11-31)4-18-7-24(8-18)12-35(13-24)23(37)36-14-25(15-36)9-19(10-25)21-32-22(34-33-21)26(38)1-2-26/h3,5-6,18-19,38H,1-2,4,7-10,12-15H2,(H,32,33,34)
InChIKeyXQSGMUUGAWYRJT-UHFFFAOYSA-N
MW526.56 g/mol
LogP3.93
Rot. Bonds4

About 3-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile

3-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 169104287) has the molecular formula C27H29F3N6O2 and a molecular weight of 526.56 g/mol. Its IUPAC name is 3-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile
PubChem CID169104287
Molecular FormulaC27H29F3N6O2
Molecular Weight526.56 g/mol
Exact Mass526.23
IUPAC Name3-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5nc(C6(O)CC6)n[nH]5)C4)C2)C3)cc(C(F)(F)F)c1
InChIInChI=1S/C27H29F3N6O2/c28-27(29,30)20-5-16(3-17(6-20)11-31)4-18-7-24(8-18)12-35(13-24)23(37)36-14-25(15-36)9-19(10-25)21-32-22(34-33-21)26(38)1-2-26/h3,5-6,18-19,38H,1-2,4,7-10,12-15H2,(H,32,33,34)
InChIKeyXQSGMUUGAWYRJT-UHFFFAOYSA-N
XLogP3.93
TPSA109.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

4-[[2-[6-[3-(1-Hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile
CID 166084392
3-[[2-[6-[3-(1-Hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile
CID 166084400
5-[[2-[6-[3-(1-Hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile
CID 166084403
2-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile
CID 169104202
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]phenyl]azetidin-1-yl]methanone
CID 169104206
3-fluoro-4-[[2-[6-[3-(oxetan-3-yl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]benzonitrile
CID 169104259
[6-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone
CID 169104266
[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(oxetan-3-yl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104364
[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone
CID 169104389
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104425
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(4-fluorophenyl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104432
4-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorobenzonitrile
CID 169104467

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile (CID 169104287) is 3-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5nc(C6(O)CC6)n[nH]5)C4)C2)C3)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is XQSGMUUGAWYRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O2/c28-27(29,30)20-5-16(3-17(6-20)11-31)4-18-7-24(8-18)12-35(13-24)23(37)36-14-25(15-36)9-19(10-25)21-32-22(34-33-21)26(38)1-2-26/h3,5-6,18-19,38H,1-2,4,7-10,12-15H2,(H,32,33,34).
What are the key properties of 3-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile?
3-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 526.56 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 169104287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).