7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptane-5-carbaldehyde

C21H19F5N2OS — CID 169173463

IUPAC7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptane-5-carbaldehyde
SMILESO=CN1CC2(CC2)C(NSC(F)F)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C21H19F5N2OS/c22-14-6-13(7-15(23)9-14)16-3-1-2-12(18(16)24)8-17-19(27-30-20(25)26)21(4-5-21)10-28(17)11-29/h1-3,6-7,9,11,17,19-20,27H,4-5,8,10H2
InChIKeyAPPNMTPNQJJEQV-UHFFFAOYSA-N
MW442.45 g/mol
LogP4.76
Rot. Bonds7

About 7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptane-5-carbaldehyde

7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptane-5-carbaldehyde (PubChem CID 169173463) has the molecular formula C21H19F5N2OS and a molecular weight of 442.45 g/mol. Its IUPAC name is 7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptane-5-carbaldehyde.

Molecular Properties

Compound Name7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptane-5-carbaldehyde
PubChem CID169173463
Molecular FormulaC21H19F5N2OS
Molecular Weight442.45 g/mol
Exact Mass442.11
IUPAC Name7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptane-5-carbaldehyde
SMILESO=CN1CC2(CC2)C(NSC(F)F)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C21H19F5N2OS/c22-14-6-13(7-15(23)9-14)16-3-1-2-12(18(16)24)8-17-19(27-30-20(25)26)21(4-5-21)10-28(17)11-29/h1-3,6-7,9,11,17,19-20,27H,4-5,8,10H2
InChIKeyAPPNMTPNQJJEQV-UHFFFAOYSA-N
XLogP4.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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
6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-7-(fluoromethylsulfanylamino)-5-azaspiro[2.4]heptane-5-carbaldehyde;2-fluoro-N,2-dimethylpropan-1-amine
CID 169173624
1-[7-(difluoromethylsulfanylamino)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]-3-fluoropropan-1-one
CID 169173736
1-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-7-(fluoromethylsulfanylamino)-5-azaspiro[2.4]heptan-5-yl]-3-fluoropropan-1-one
CID 169173682
N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036771
(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
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
N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-propanoyl-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036401
2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethylsulfanyl-4-fluoro-1,4-dimethylpyrrolidin-3-amine
CID 154665351
N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-(2-hydroxy-2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]cyclopropanesulfonamide
CID 162749693
N-[(6S,7S)-5-[(2R)-2-cyanooxetane-2-carbonyl]-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]-1,1-difluoromethanesulfonamide
CID 177090590
N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide
CID 162749641

Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptane-5-carbaldehyde?
The IUPAC name of 7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptane-5-carbaldehyde (CID 169173463) is 7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptane-5-carbaldehyde.
What is the SMILES notation for 7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptane-5-carbaldehyde?
The canonical SMILES for 7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptane-5-carbaldehyde is O=CN1CC2(CC2)C(NSC(F)F)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F.
What is the InChIKey of 7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptane-5-carbaldehyde?
The InChIKey is APPNMTPNQJJEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N2OS/c22-14-6-13(7-15(23)9-14)16-3-1-2-12(18(16)24)8-17-19(27-30-20(25)26)21(4-5-21)10-28(17)11-29/h1-3,6-7,9,11,17,19-20,27H,4-5,8,10H2.
What are the key properties of 7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptane-5-carbaldehyde?
7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptane-5-carbaldehyde has a molecular weight of 442.45 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptane-5-carbaldehyde is sourced from PubChem (CID 169173463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).