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

C26H29F3N8O — CID 166084193

IUPAC[3-[4-[5-[(1-methylcyclopropyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCC1(Cc2nc(-c3ccc(C4CN(C(=O)N5CC6(CC(n7cnc(C(F)(F)F)n7)C6)C5)C4)cc3)n[nH]2)CC1
InChIInChI=1S/C26H29F3N8O/c1-24(6-7-24)10-20-31-21(33-32-20)17-4-2-16(3-5-17)18-11-35(12-18)23(38)36-13-25(14-36)8-19(9-25)37-15-30-22(34-37)26(27,28)29/h2-5,15,18-19H,6-14H2,1H3,(H,31,32,33)
InChIKeyPELOHLJPQXOJDZ-UHFFFAOYSA-N
MW526.57 g/mol
LogP4.28
Rot. Bonds5

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

[3-[4-[5-[(1-methylcyclopropyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166084193) has the molecular formula C26H29F3N8O and a molecular weight of 526.57 g/mol. Its IUPAC name is [3-[4-[5-[(1-methylcyclopropyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[3-[4-[5-[(1-methylcyclopropyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID166084193
Molecular FormulaC26H29F3N8O
Molecular Weight526.57 g/mol
Exact Mass526.24
IUPAC Name[3-[4-[5-[(1-methylcyclopropyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCC1(Cc2nc(-c3ccc(C4CN(C(=O)N5CC6(CC(n7cnc(C(F)(F)F)n7)C6)C5)C4)cc3)n[nH]2)CC1
InChIInChI=1S/C26H29F3N8O/c1-24(6-7-24)10-20-31-21(33-32-20)17-4-2-16(3-5-17)18-11-35(12-18)23(38)36-13-25(14-36)8-19(9-25)37-15-30-22(34-37)26(27,28)29/h2-5,15,18-19H,6-14H2,1H3,(H,31,32,33)
InChIKeyPELOHLJPQXOJDZ-UHFFFAOYSA-N
XLogP4.28
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[5-[(1-methylcyclopropyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [3-[4-[5-[(1-methylcyclopropyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166084193) is [3-[4-[5-[(1-methylcyclopropyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [3-[4-[5-[(1-methylcyclopropyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [3-[4-[5-[(1-methylcyclopropyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is CC1(Cc2nc(-c3ccc(C4CN(C(=O)N5CC6(CC(n7cnc(C(F)(F)F)n7)C6)C5)C4)cc3)n[nH]2)CC1.
What is the InChIKey of [3-[4-[5-[(1-methylcyclopropyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is PELOHLJPQXOJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N8O/c1-24(6-7-24)10-20-31-21(33-32-20)17-4-2-16(3-5-17)18-11-35(12-18)23(38)36-13-25(14-36)8-19(9-25)37-15-30-22(34-37)26(27,28)29/h2-5,15,18-19H,6-14H2,1H3,(H,31,32,33).
What are the key properties of [3-[4-[5-[(1-methylcyclopropyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[3-[4-[5-[(1-methylcyclopropyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 526.57 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[5-[(1-methylcyclopropyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166084193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).