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

C26H29FN6O2 — CID 169104259

IUPAC3-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
SMILESN#Cc1ccc(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5nc(C6COC6)n[nH]5)C4)C2)C3)c(F)c1
InChIInChI=1S/C26H29FN6O2/c27-21-4-16(9-28)1-2-18(21)3-17-5-25(6-17)12-32(13-25)24(34)33-14-26(15-33)7-19(8-26)22-29-23(31-30-22)20-10-35-11-20/h1-2,4,17,19-20H,3,5-8,10-15H2,(H,29,30,31)
InChIKeyRTRNPVJQFWQCNQ-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.18
Rot. Bonds4

About 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

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 (PubChem CID 169104259) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID169104259
Molecular FormulaC26H29FN6O2
Molecular Weight476.56 g/mol
Exact Mass476.23
IUPAC Name3-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
SMILESN#Cc1ccc(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5nc(C6COC6)n[nH]5)C4)C2)C3)c(F)c1
InChIInChI=1S/C26H29FN6O2/c27-21-4-16(9-28)1-2-18(21)3-17-5-25(6-17)12-32(13-25)24(34)33-14-26(15-33)7-19(8-26)22-29-23(31-30-22)20-10-35-11-20/h1-2,4,17,19-20H,3,5-8,10-15H2,(H,29,30,31)
InChIKeyRTRNPVJQFWQCNQ-UHFFFAOYSA-N
XLogP3.18
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[(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
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
[6-[[4-fluoro-2-(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 169104324
[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-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104383
[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-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104430
[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
[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104499

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5nc(C6COC6)n[nH]5)C4)C2)C3)c(F)c1.
What is the InChIKey of 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?
The InChIKey is RTRNPVJQFWQCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2/c27-21-4-16(9-28)1-2-18(21)3-17-5-25(6-17)12-32(13-25)24(34)33-14-26(15-33)7-19(8-26)22-29-23(31-30-22)20-10-35-11-20/h1-2,4,17,19-20H,3,5-8,10-15H2,(H,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 476.56 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169104259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).