1-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-4-(trifluoromethyl)pyridin-2-one

C25H29F3N6O2 — CID 169104915

About 1-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-4-(trifluoromethyl)pyridin-2-one

1-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-4-(trifluoromethyl)pyridin-2-one (PubChem CID 169104915) has the molecular formula C25H29F3N6O2 and a molecular weight of 502.54 g/mol. Its IUPAC name is 1-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 1-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-4-(trifluoromethyl)pyridin-2-one
• PubChem CID: 169104915
• Molecular Formula: C25H29F3N6O2
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.23
• IUPAC Name: 1-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-4-(trifluoromethyl)pyridin-2-one
• SMILES: O=C(N1CC2(CC(Cn3ccc(C(F)(F)F)cc3=O)C2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
• InChI: InChI=1S/C25H29F3N6O2/c26-25(27,28)18-3-4-32(19(35)5-18)10-15-6-23(7-15)11-33(12-23)22(36)34-13-24(14-34)8-17(9-24)21-29-20(30-31-21)16-1-2-16/h3-5,15-17H,1-2,6-14H2,(H,29,30,31)
• InChIKey: UNIOZSSORQTFAP-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 87.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-4-(trifluoromethyl)pyridin-2-one?

The IUPAC name of 1-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-4-(trifluoromethyl)pyridin-2-one (CID 169104915) is 1-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-4-(trifluoromethyl)pyridin-2-one.

What is the SMILES notation for 1-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-4-(trifluoromethyl)pyridin-2-one?

The canonical SMILES for 1-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-4-(trifluoromethyl)pyridin-2-one is O=C(N1CC2(CC(Cn3ccc(C(F)(F)F)cc3=O)C2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1.

What is the InChIKey of 1-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-4-(trifluoromethyl)pyridin-2-one?

The InChIKey is UNIOZSSORQTFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O2/c26-25(27,28)18-3-4-32(19(35)5-18)10-15-6-23(7-15)11-33(12-23)22(36)34-13-24(14-34)8-17(9-24)21-29-20(30-31-21)16-1-2-16/h3-5,15-17H,1-2,6-14H2,(H,29,30,31).

What are the key properties of 1-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-4-(trifluoromethyl)pyridin-2-one?

1-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 502.54 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 169104915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).