1-[7-(difluoromethylsulfanylamino)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]-3-fluoropropan-1-one

C23H23F5N2OS — CID 169173736

IUPAC1-[7-(difluoromethylsulfanylamino)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]-3-fluoropropan-1-one
SMILESO=C(CCF)N1CC2(CC2)C(NSC(F)F)C1Cc1cccc(-c2cccc(F)c2)c1F
InChIInChI=1S/C23H23F5N2OS/c24-10-7-19(31)30-13-23(8-9-23)21(29-32-22(27)28)18(30)12-15-4-2-6-17(20(15)26)14-3-1-5-16(25)11-14/h1-6,11,18,21-22,29H,7-10,12-13H2
InChIKeyFGWZDQBRGVROIJ-UHFFFAOYSA-N
MW470.51 g/mol
LogP5.35
Rot. Bonds8

About 1-[7-(difluoromethylsulfanylamino)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]-3-fluoropropan-1-one

1-[7-(difluoromethylsulfanylamino)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]-3-fluoropropan-1-one (PubChem CID 169173736) has the molecular formula C23H23F5N2OS and a molecular weight of 470.51 g/mol. Its IUPAC name is 1-[7-(difluoromethylsulfanylamino)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]-3-fluoropropan-1-one.

Molecular Properties

Compound Name1-[7-(difluoromethylsulfanylamino)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]-3-fluoropropan-1-one
PubChem CID169173736
Molecular FormulaC23H23F5N2OS
Molecular Weight470.51 g/mol
Exact Mass470.15
IUPAC Name1-[7-(difluoromethylsulfanylamino)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]-3-fluoropropan-1-one
SMILESO=C(CCF)N1CC2(CC2)C(NSC(F)F)C1Cc1cccc(-c2cccc(F)c2)c1F
InChIInChI=1S/C23H23F5N2OS/c24-10-7-19(31)30-13-23(8-9-23)21(29-32-22(27)28)18(30)12-15-4-2-6-17(20(15)26)14-3-1-5-16(25)11-14/h1-6,11,18,21-22,29H,7-10,12-13H2
InChIKeyFGWZDQBRGVROIJ-UHFFFAOYSA-N
XLogP5.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.51
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one
CID 169173491
1-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-7-(fluoromethylsulfanylamino)-5-azaspiro[2.4]heptan-5-yl]-3-fluoropropan-1-one
CID 169173682
7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptane-5-carbaldehyde
CID 169173463
N-[5-(2,2-dimethylpropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036680
N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-propanoyl-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036401
N-[5-(2,2-difluoropropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036636
N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036771
N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2S)-3-fluoro-2-hydroxypropanoyl]-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide
CID 169036370
(6S,7S)-7-(difluoromethylsulfonylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-[(2R)-1,1-difluoropropan-2-yl]-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036752
(6S,7S)-7-(difluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(1-methoxycyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036376
(6S,7S)-N-(2-fluoroethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036823
(6S,7S)-7-(fluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-2-fluoropropyl]-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036642

Frequently Asked Questions

What is the IUPAC name of 1-[7-(difluoromethylsulfanylamino)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]-3-fluoropropan-1-one?
The IUPAC name of 1-[7-(difluoromethylsulfanylamino)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]-3-fluoropropan-1-one (CID 169173736) is 1-[7-(difluoromethylsulfanylamino)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]-3-fluoropropan-1-one.
What is the SMILES notation for 1-[7-(difluoromethylsulfanylamino)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]-3-fluoropropan-1-one?
The canonical SMILES for 1-[7-(difluoromethylsulfanylamino)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]-3-fluoropropan-1-one is O=C(CCF)N1CC2(CC2)C(NSC(F)F)C1Cc1cccc(-c2cccc(F)c2)c1F.
What is the InChIKey of 1-[7-(difluoromethylsulfanylamino)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]-3-fluoropropan-1-one?
The InChIKey is FGWZDQBRGVROIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F5N2OS/c24-10-7-19(31)30-13-23(8-9-23)21(29-32-22(27)28)18(30)12-15-4-2-6-17(20(15)26)14-3-1-5-16(25)11-14/h1-6,11,18,21-22,29H,7-10,12-13H2.
What are the key properties of 1-[7-(difluoromethylsulfanylamino)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]-3-fluoropropan-1-one?
1-[7-(difluoromethylsulfanylamino)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]-3-fluoropropan-1-one has a molecular weight of 470.51 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(difluoromethylsulfanylamino)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]-3-fluoropropan-1-one is sourced from PubChem (CID 169173736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).