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

C25H29F3N6O2 — CID 166084016

IUPAC[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(Cc3cc(C(F)(F)F)ccn3)C2)C1)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1
InChIInChI=1S/C25H29F3N6O2/c26-25(27,28)17-1-4-29-18(6-17)5-16-7-22(8-16)11-32(12-22)21(35)33-13-23(14-33)9-19(10-23)34-15-30-20(31-34)24(36)2-3-24/h1,4,6,15-16,19,36H,2-3,5,7-14H2
InChIKeyAAVDVURSVSXTNK-UHFFFAOYSA-N
MW502.54 g/mol
LogP3.38
Rot. Bonds4

About [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-(trifluoromethyl)-2-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-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166084016) has the molecular formula C25H29F3N6O2 and a molecular weight of 502.54 g/mol. Its IUPAC name is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-(trifluoromethyl)-2-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-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID166084016
Molecular FormulaC25H29F3N6O2
Molecular Weight502.54 g/mol
Exact Mass502.23
IUPAC Name[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(Cc3cc(C(F)(F)F)ccn3)C2)C1)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1
InChIInChI=1S/C25H29F3N6O2/c26-25(27,28)17-1-4-29-18(6-17)5-16-7-22(8-16)11-32(12-22)21(35)33-13-23(14-33)9-19(10-23)34-15-30-20(31-34)24(36)2-3-24/h1,4,6,15-16,19,36H,2-3,5,7-14H2
InChIKeyAAVDVURSVSXTNK-UHFFFAOYSA-N
XLogP3.38
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-(trifluoromethyl)-2-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-[[4-(trifluoromethyl)-2-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-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166084016) is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-(trifluoromethyl)-2-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-[[4-(trifluoromethyl)-2-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-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC2(CC(Cc3cc(C(F)(F)F)ccn3)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-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is AAVDVURSVSXTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O2/c26-25(27,28)17-1-4-29-18(6-17)5-16-7-22(8-16)11-32(12-22)21(35)33-13-23(14-33)9-19(10-23)34-15-30-20(31-34)24(36)2-3-24/h1,4,6,15-16,19,36H,2-3,5,7-14H2.
What are the key properties of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-(trifluoromethyl)-2-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-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 502.54 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166084016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).