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-ylidene]methyl]-5-(trifluoromethyl)pyridin-2-one

C25H27F3N6O2 — CID 169104398

IUPAC1-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-ylidene]methyl]-5-(trifluoromethyl)pyridin-2-one
SMILESO=C(N1CC2(CC(=Cn3cc(C(F)(F)F)ccc3=O)C2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C25H27F3N6O2/c26-25(27,28)18-3-4-19(35)32(10-18)9-15-5-23(6-15)11-33(12-23)22(36)34-13-24(14-34)7-17(8-24)21-29-20(30-31-21)16-1-2-16/h3-4,9-10,16-17H,1-2,5-8,11-14H2,(H,29,30,31)
InChIKeyKYZFHEQTXYWKOB-UHFFFAOYSA-N
MW500.53 g/mol
LogP3.80
Rot. Bonds3

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-ylidene]methyl]-5-(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-ylidene]methyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 169104398) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 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-ylidene]methyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-ylidene]methyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID169104398
Molecular FormulaC25H27F3N6O2
Molecular Weight500.53 g/mol
Exact Mass500.21
IUPAC Name1-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-ylidene]methyl]-5-(trifluoromethyl)pyridin-2-one
SMILESO=C(N1CC2(CC(=Cn3cc(C(F)(F)F)ccc3=O)C2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C25H27F3N6O2/c26-25(27,28)18-3-4-19(35)32(10-18)9-15-5-23(6-15)11-33(12-23)22(36)34-13-24(14-34)7-17(8-24)21-29-20(30-31-21)16-1-2-16/h3-4,9-10,16-17H,1-2,5-8,11-14H2,(H,29,30,31)
InChIKeyKYZFHEQTXYWKOB-UHFFFAOYSA-N
XLogP3.80
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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-ylidene]methyl]-5-(trifluoromethyl)pyridin-2-one with MolForge

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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-ylidene]methyl]-5-(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-ylidene]methyl]-5-(trifluoromethyl)pyridin-2-one (CID 169104398) 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-ylidene]methyl]-5-(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-ylidene]methyl]-5-(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-ylidene]methyl]-5-(trifluoromethyl)pyridin-2-one is O=C(N1CC2(CC(=Cn3cc(C(F)(F)F)ccc3=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-ylidene]methyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is KYZFHEQTXYWKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c26-25(27,28)18-3-4-19(35)32(10-18)9-15-5-23(6-15)11-33(12-23)22(36)34-13-24(14-34)7-17(8-24)21-29-20(30-31-21)16-1-2-16/h3-4,9-10,16-17H,1-2,5-8,11-14H2,(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-ylidene]methyl]-5-(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-ylidene]methyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 500.53 g/mol, XLogP of 3.80, 3 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-ylidene]methyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 169104398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).