[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

C26H30F4N6O — CID 169104353

IUPAC[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
SMILESO=C(N1CC(N(Cc2ccc(C(F)(F)F)cc2F)C2CC2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C26H30F4N6O/c27-21-7-18(26(28,29)30)4-3-16(21)10-36(19-5-6-19)20-11-34(12-20)24(37)35-13-25(14-35)8-17(9-25)23-31-22(32-33-23)15-1-2-15/h3-4,7,15,17,19-20H,1-2,5-6,8-14H2,(H,31,32,33)
InChIKeyIAHSUGIKMBNDDN-UHFFFAOYSA-N
MW518.56 g/mol
LogP4.49
Rot. Bonds6

About [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

[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 (PubChem CID 169104353) has the molecular formula C26H30F4N6O and a molecular weight of 518.56 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID169104353
Molecular FormulaC26H30F4N6O
Molecular Weight518.56 g/mol
Exact Mass518.24
IUPAC Name[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
SMILESO=C(N1CC(N(Cc2ccc(C(F)(F)F)cc2F)C2CC2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C26H30F4N6O/c27-21-7-18(26(28,29)30)4-3-16(21)10-36(19-5-6-19)20-11-34(12-20)24(37)35-13-25(14-35)8-17(9-25)23-31-22(32-33-23)15-1-2-15/h3-4,7,15,17,19-20H,1-2,5-6,8-14H2,(H,31,32,33)
InChIKeyIAHSUGIKMBNDDN-UHFFFAOYSA-N
XLogP4.49
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(N1CC(N(Cc2ccc(C(F)(F)F)cc2F)C2CC2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1.
What is the InChIKey of [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?
The InChIKey is IAHSUGIKMBNDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N6O/c27-21-7-18(26(28,29)30)4-3-16(21)10-36(19-5-6-19)20-11-34(12-20)24(37)35-13-25(14-35)8-17(9-25)23-31-22(32-33-23)15-1-2-15/h3-4,7,15,17,19-20H,1-2,5-6,8-14H2,(H,31,32,33).
What are the key properties of [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?
[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 has a molecular weight of 518.56 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 169104353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).