[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-1-yl]methanone

C26H28F3N7O2 — CID 169104392

IUPAC[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-1-yl]methanone
SMILESCn1cc(-c2ccc(C3CN(C(=O)N4CC5(CC(c6nc(C7(O)CC7)n[nH]6)C5)C4)C3)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C26H28F3N7O2/c1-34-12-19(20(33-34)26(27,28)29)16-4-2-15(3-5-16)18-10-35(11-18)23(37)36-13-24(14-36)8-17(9-24)21-30-22(32-31-21)25(38)6-7-25/h2-5,12,17-18,38H,6-11,13-14H2,1H3,(H,30,31,32)
InChIKeyLGBHSZAJEUVFFK-UHFFFAOYSA-N
MW527.55 g/mol
LogP3.60
Rot. Bonds4

About [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-1-yl]methanone

[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-1-yl]methanone (PubChem CID 169104392) has the molecular formula C26H28F3N7O2 and a molecular weight of 527.55 g/mol. Its IUPAC name is [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-1-yl]methanone
PubChem CID169104392
Molecular FormulaC26H28F3N7O2
Molecular Weight527.55 g/mol
Exact Mass527.23
IUPAC Name[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-1-yl]methanone
SMILESCn1cc(-c2ccc(C3CN(C(=O)N4CC5(CC(c6nc(C7(O)CC7)n[nH]6)C5)C4)C3)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C26H28F3N7O2/c1-34-12-19(20(33-34)26(27,28)29)16-4-2-15(3-5-16)18-10-35(11-18)23(37)36-13-24(14-36)8-17(9-24)21-30-22(32-31-21)25(38)6-7-25/h2-5,12,17-18,38H,6-11,13-14H2,1H3,(H,30,31,32)
InChIKeyLGBHSZAJEUVFFK-UHFFFAOYSA-N
XLogP3.60
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-1-yl]methanone?
The IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-1-yl]methanone (CID 169104392) is [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-1-yl]methanone.
What is the SMILES notation for [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-1-yl]methanone?
The canonical SMILES for [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-1-yl]methanone is Cn1cc(-c2ccc(C3CN(C(=O)N4CC5(CC(c6nc(C7(O)CC7)n[nH]6)C5)C4)C3)cc2)c(C(F)(F)F)n1.
What is the InChIKey of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-1-yl]methanone?
The InChIKey is LGBHSZAJEUVFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O2/c1-34-12-19(20(33-34)26(27,28)29)16-4-2-15(3-5-16)18-10-35(11-18)23(37)36-13-24(14-36)8-17(9-24)21-30-22(32-31-21)25(38)6-7-25/h2-5,12,17-18,38H,6-11,13-14H2,1H3,(H,30,31,32).
What are the key properties of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-1-yl]methanone?
[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-1-yl]methanone has a molecular weight of 527.55 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-1-yl]methanone is sourced from PubChem (CID 169104392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).