[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone

C23H26F4N6O — CID 169104321

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone
SMILESO=C(N1CC(NCc2cc(C(F)(F)F)ccc2F)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C23H26F4N6O/c24-18-4-3-16(23(25,26)27)5-14(18)8-28-17-9-32(10-17)21(34)33-11-22(12-33)6-15(7-22)20-29-19(30-31-20)13-1-2-13/h3-5,13,15,17,28H,1-2,6-12H2,(H,29,30,31)
InChIKeyXQYAZCKPVGYVLQ-UHFFFAOYSA-N
MW478.49 g/mol
LogP3.61
Rot. Bonds5

About [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone (PubChem CID 169104321) has the molecular formula C23H26F4N6O and a molecular weight of 478.49 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone
PubChem CID169104321
Molecular FormulaC23H26F4N6O
Molecular Weight478.49 g/mol
Exact Mass478.21
IUPAC Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone
SMILESO=C(N1CC(NCc2cc(C(F)(F)F)ccc2F)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C23H26F4N6O/c24-18-4-3-16(23(25,26)27)5-14(18)8-28-17-9-32(10-17)21(34)33-11-22(12-33)6-15(7-22)20-29-19(30-31-20)13-1-2-13/h3-5,13,15,17,28H,1-2,6-12H2,(H,29,30,31)
InChIKeyXQYAZCKPVGYVLQ-UHFFFAOYSA-N
XLogP3.61
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone with MolForge

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Related Compounds

2-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide
CID 87052071
N-[(3-fluorophenyl)methyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
CID 87052087
N-Benzyl-2-(5-cyclopropyl-4H-1,2,4-triazol-3-YL)piperidine-1-carboxamide
CID 91903860
(2S)-2-(5-ethyl-4H-1,2,4-triazol-3-yl)-N-(4-fluorobenzyl)tetrahydro-1H-pyrrole-1-carboxamide
CID 91653832
3-cyclopropyl-1-{[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}urea
CID 53619971
1-spiro[3.3]heptan-2-yl-3-[(S)-1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea
CID 166520224
1-spiro[3.3]heptan-2-yl-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea
CID 166520229
1-spiro[3.3]heptan-2-yl-3-[(R)-1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea
CID 166520392
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone
CID 169104226
[3-[cyclopropyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104353
[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-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone
CID 169104386

Frequently Asked Questions

What is the IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone?
The IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone (CID 169104321) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone.
What is the SMILES notation for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone?
The canonical SMILES for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone is O=C(N1CC(NCc2cc(C(F)(F)F)ccc2F)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1.
What is the InChIKey of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone?
The InChIKey is XQYAZCKPVGYVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N6O/c24-18-4-3-16(23(25,26)27)5-14(18)8-28-17-9-32(10-17)21(34)33-11-22(12-33)6-15(7-22)20-29-19(30-31-20)13-1-2-13/h3-5,13,15,17,28H,1-2,6-12H2,(H,29,30,31).
What are the key properties of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone?
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone has a molecular weight of 478.49 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone is sourced from PubChem (CID 169104321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).