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

C24H29F3N6O2 — CID 169105551

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone
SMILESCOc1cc(C(F)(F)F)ccc1CNC1CN(C(=O)N2CC3(CC(c4n[nH]c(C5CC5)n4)C3)C2)C1
InChIInChI=1S/C24H29F3N6O2/c1-35-19-6-17(24(25,26)27)5-4-15(19)9-28-18-10-32(11-18)22(34)33-12-23(13-33)7-16(8-23)21-29-20(30-31-21)14-2-3-14/h4-6,14,16,18,28H,2-3,7-13H2,1H3,(H,29,30,31)
InChIKeyCGXFXUJTBUYRDT-UHFFFAOYSA-N
MW490.53 g/mol
LogP3.48
Rot. Bonds6

About [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-methoxy-4-(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-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone (PubChem CID 169105551) has the molecular formula C24H29F3N6O2 and a molecular weight of 490.53 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-methoxy-4-(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-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone
PubChem CID169105551
Molecular FormulaC24H29F3N6O2
Molecular Weight490.53 g/mol
Exact Mass490.23
IUPAC Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone
SMILESCOc1cc(C(F)(F)F)ccc1CNC1CN(C(=O)N2CC3(CC(c4n[nH]c(C5CC5)n4)C3)C2)C1
InChIInChI=1S/C24H29F3N6O2/c1-35-19-6-17(24(25,26)27)5-4-15(19)9-28-18-10-32(11-18)22(34)33-12-23(13-33)7-16(8-23)21-29-20(30-31-21)14-2-3-14/h4-6,14,16,18,28H,2-3,7-13H2,1H3,(H,29,30,31)
InChIKeyCGXFXUJTBUYRDT-UHFFFAOYSA-N
XLogP3.48
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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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-methoxy-4-(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-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone (CID 169105551) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-methoxy-4-(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-methoxy-4-(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-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone is COc1cc(C(F)(F)F)ccc1CNC1CN(C(=O)N2CC3(CC(c4n[nH]c(C5CC5)n4)C3)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-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone?
The InChIKey is CGXFXUJTBUYRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O2/c1-35-19-6-17(24(25,26)27)5-4-15(19)9-28-18-10-32(11-18)22(34)33-12-23(13-33)7-16(8-23)21-29-20(30-31-21)14-2-3-14/h4-6,14,16,18,28H,2-3,7-13H2,1H3,(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-methoxy-4-(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-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone has a molecular weight of 490.53 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-methoxy-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone is sourced from PubChem (CID 169105551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).