[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

C25H29F3N6O3 — CID 166084029

IUPAC[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(Cc3ccc(OC(F)(F)F)nc3)C2)C1)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1
InChIInChI=1S/C25H29F3N6O3/c26-25(27,28)37-19-2-1-16(10-29-19)5-17-6-22(7-17)11-32(12-22)21(35)33-13-23(14-33)8-18(9-23)34-15-30-20(31-34)24(36)3-4-24/h1-2,10,15,17-18,36H,3-9,11-14H2
InChIKeyNFELGVCIAWIIRV-UHFFFAOYSA-N
MW518.54 g/mol
LogP3.26
Rot. Bonds5

About [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166084029) has the molecular formula C25H29F3N6O3 and a molecular weight of 518.54 g/mol. Its IUPAC name is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID166084029
Molecular FormulaC25H29F3N6O3
Molecular Weight518.54 g/mol
Exact Mass518.23
IUPAC Name[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(Cc3ccc(OC(F)(F)F)nc3)C2)C1)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1
InChIInChI=1S/C25H29F3N6O3/c26-25(27,28)37-19-2-1-16(10-29-19)5-17-6-22(7-17)11-32(12-22)21(35)33-13-23(14-33)8-18(9-23)34-15-30-20(31-34)24(36)3-4-24/h1-2,10,15,17-18,36H,3-9,11-14H2
InChIKeyNFELGVCIAWIIRV-UHFFFAOYSA-N
XLogP3.26
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166084029) is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC2(CC(Cc3ccc(OC(F)(F)F)nc3)C2)C1)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1.
What is the InChIKey of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is NFELGVCIAWIIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O3/c26-25(27,28)37-19-2-1-16(10-29-19)5-17-6-22(7-17)11-32(12-22)21(35)33-13-23(14-33)8-18(9-23)34-15-30-20(31-34)24(36)3-4-24/h1-2,10,15,17-18,36H,3-9,11-14H2.
What are the key properties of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 518.54 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166084029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).