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

C25H29F3N6O3 — CID 169104328

IUPAC1-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)pyridin-2-one
SMILESO=C(N1CC2(CC(Cn3cc(C(F)(F)F)ccc3=O)C2)C1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1
InChIInChI=1S/C25H29F3N6O3/c26-25(27,28)17-1-2-18(35)32(10-17)9-15-5-22(6-15)11-33(12-22)21(36)34-13-23(14-34)7-16(8-23)19-29-20(31-30-19)24(37)3-4-24/h1-2,10,15-16,37H,3-9,11-14H2,(H,29,30,31)
InChIKeySUBXMTAJOSPNMF-UHFFFAOYSA-N
MW518.54 g/mol
LogP2.68
Rot. Bonds4

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

1-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 169104328) has the molecular formula C25H29F3N6O3 and a molecular weight of 518.54 g/mol. Its IUPAC name is 1-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID169104328
Molecular FormulaC25H29F3N6O3
Molecular Weight518.54 g/mol
Exact Mass518.23
IUPAC Name1-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)pyridin-2-one
SMILESO=C(N1CC2(CC(Cn3cc(C(F)(F)F)ccc3=O)C2)C1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1
InChIInChI=1S/C25H29F3N6O3/c26-25(27,28)17-1-2-18(35)32(10-17)9-15-5-22(6-15)11-33(12-22)21(36)34-13-23(14-34)7-16(8-23)19-29-20(31-30-19)24(37)3-4-24/h1-2,10,15-16,37H,3-9,11-14H2,(H,29,30,31)
InChIKeySUBXMTAJOSPNMF-UHFFFAOYSA-N
XLogP2.68
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)pyridin-2-one (CID 169104328) is 1-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)pyridin-2-one is O=C(N1CC2(CC(Cn3cc(C(F)(F)F)ccc3=O)C2)C1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1.
What is the InChIKey of 1-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is SUBXMTAJOSPNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O3/c26-25(27,28)17-1-2-18(35)32(10-17)9-15-5-22(6-15)11-33(12-22)21(36)34-13-23(14-34)7-16(8-23)19-29-20(31-30-19)24(37)3-4-24/h1-2,10,15-16,37H,3-9,11-14H2,(H,29,30,31).
What are the key properties of 1-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)pyridin-2-one?
1-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 518.54 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 169104328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).