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

C26H32FN5O3S — CID 166084385

IUPAC[6-[(2-fluoro-4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCS(=O)c1ccc(CC2CC3(C2)CN(C(=O)N2CC4(CC(n5cnc(C6(O)CC6)n5)C4)C2)C3)c(F)c1
InChIInChI=1S/C26H32FN5O3S/c1-36(35)20-3-2-18(21(27)7-20)6-17-8-24(9-17)12-30(13-24)23(33)31-14-25(15-31)10-19(11-25)32-16-28-22(29-32)26(34)4-5-26/h2-3,7,16-17,19,34H,4-6,8-15H2,1H3
InChIKeyVBOMRKIBNYGLRV-UHFFFAOYSA-N
MW513.64 g/mol
LogP2.85
Rot. Bonds5

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

[6-[(2-fluoro-4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166084385) has the molecular formula C26H32FN5O3S and a molecular weight of 513.64 g/mol. Its IUPAC name is [6-[(2-fluoro-4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-[(2-fluoro-4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID166084385
Molecular FormulaC26H32FN5O3S
Molecular Weight513.64 g/mol
Exact Mass513.22
IUPAC Name[6-[(2-fluoro-4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCS(=O)c1ccc(CC2CC3(C2)CN(C(=O)N2CC4(CC(n5cnc(C6(O)CC6)n5)C4)C2)C3)c(F)c1
InChIInChI=1S/C26H32FN5O3S/c1-36(35)20-3-2-18(21(27)7-20)6-17-8-24(9-17)12-30(13-24)23(33)31-14-25(15-31)10-19(11-25)32-16-28-22(29-32)26(34)4-5-26/h2-3,7,16-17,19,34H,4-6,8-15H2,1H3
InChIKeyVBOMRKIBNYGLRV-UHFFFAOYSA-N
XLogP2.85
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [6-[(2-fluoro-4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [6-[(2-fluoro-4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166084385) is [6-[(2-fluoro-4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [6-[(2-fluoro-4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [6-[(2-fluoro-4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is CS(=O)c1ccc(CC2CC3(C2)CN(C(=O)N2CC4(CC(n5cnc(C6(O)CC6)n5)C4)C2)C3)c(F)c1.
What is the InChIKey of [6-[(2-fluoro-4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is VBOMRKIBNYGLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O3S/c1-36(35)20-3-2-18(21(27)7-20)6-17-8-24(9-17)12-30(13-24)23(33)31-14-25(15-31)10-19(11-25)32-16-28-22(29-32)26(34)4-5-26/h2-3,7,16-17,19,34H,4-6,8-15H2,1H3.
What are the key properties of [6-[(2-fluoro-4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[6-[(2-fluoro-4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 513.64 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-fluoro-4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166084385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).