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

C25H30F3N7O — CID 169104237

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(NCC3(C(F)(F)F)CC3)nc2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C25H30F3N7O/c26-25(27,28)24(5-6-24)12-30-19-4-3-16(9-29-19)18-10-34(11-18)22(36)35-13-23(14-35)7-17(8-23)21-31-20(32-33-21)15-1-2-15/h3-4,9,15,17-18H,1-2,5-8,10-14H2,(H,29,30)(H,31,32,33)
InChIKeyVZGDXWUSCTYLFH-UHFFFAOYSA-N
MW501.56 g/mol
LogP4.23
Rot. Bonds6

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

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]methanone (PubChem CID 169104237) has the molecular formula C25H30F3N7O and a molecular weight of 501.56 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]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-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]methanone
PubChem CID169104237
Molecular FormulaC25H30F3N7O
Molecular Weight501.56 g/mol
Exact Mass501.25
IUPAC Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(NCC3(C(F)(F)F)CC3)nc2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C25H30F3N7O/c26-25(27,28)24(5-6-24)12-30-19-4-3-16(9-29-19)18-10-34(11-18)22(36)35-13-23(14-35)7-17(8-23)21-31-20(32-33-21)15-1-2-15/h3-4,9,15,17-18H,1-2,5-8,10-14H2,(H,29,30)(H,31,32,33)
InChIKeyVZGDXWUSCTYLFH-UHFFFAOYSA-N
XLogP4.23
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.23
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-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]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-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]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-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]methanone (CID 169104237) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]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-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]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-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]methanone is O=C(N1CC(c2ccc(NCC3(C(F)(F)F)CC3)nc2)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-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]methanone?
The InChIKey is VZGDXWUSCTYLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O/c26-25(27,28)24(5-6-24)12-30-19-4-3-16(9-29-19)18-10-34(11-18)22(36)35-13-23(14-35)7-17(8-23)21-31-20(32-33-21)15-1-2-15/h3-4,9,15,17-18H,1-2,5-8,10-14H2,(H,29,30)(H,31,32,33).
What are the key properties of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]methanone?
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]methanone has a molecular weight of 501.56 g/mol, XLogP of 4.23, 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-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]methanone is sourced from PubChem (CID 169104237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).