N-[5-(2,2-dimethylpropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide

C25H30F2N2O3S — CID 169036680

IUPACN-[5-(2,2-dimethylpropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
SMILESCC(C)(C)C(=O)N1CC2(CC2)C(NS(C)(=O)=O)C1Cc1cccc(-c2cccc(F)c2)c1F
InChIInChI=1S/C25H30F2N2O3S/c1-24(2,3)23(30)29-15-25(11-12-25)22(28-33(4,31)32)20(29)14-17-8-6-10-19(21(17)27)16-7-5-9-18(26)13-16/h5-10,13,20,22,28H,11-12,14-15H2,1-4H3
InChIKeySCYDRSHLQNNORE-UHFFFAOYSA-N
MW476.59 g/mol
LogP4.13
Rot. Bonds5

About N-[5-(2,2-dimethylpropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide

N-[5-(2,2-dimethylpropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide (PubChem CID 169036680) has the molecular formula C25H30F2N2O3S and a molecular weight of 476.59 g/mol. Its IUPAC name is N-[5-(2,2-dimethylpropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-(2,2-dimethylpropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
PubChem CID169036680
Molecular FormulaC25H30F2N2O3S
Molecular Weight476.59 g/mol
Exact Mass476.19
IUPAC NameN-[5-(2,2-dimethylpropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
SMILESCC(C)(C)C(=O)N1CC2(CC2)C(NS(C)(=O)=O)C1Cc1cccc(-c2cccc(F)c2)c1F
InChIInChI=1S/C25H30F2N2O3S/c1-24(2,3)23(30)29-15-25(11-12-25)22(28-33(4,31)32)20(29)14-17-8-6-10-19(21(17)27)16-7-5-9-18(26)13-16/h5-10,13,20,22,28H,11-12,14-15H2,1-4H3
InChIKeySCYDRSHLQNNORE-UHFFFAOYSA-N
XLogP4.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-propanoyl-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036401
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-(2-hydroxy-2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]cyclopropanesulfonamide
CID 162749693
N-[5-(3-fluorocyclobutanecarbonyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036428
(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-(2-hydroxyethyl)-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036643
N-[(6S,7S)-5-(3,3-difluoroazetidine-1-carbonyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036785
(6S,7S)-N-(2-fluoroethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036823
(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-1-fluoropropan-2-yl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036598
N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2S)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 162749652
N-[6-[[3-(3,5-difluorophenyl)phenyl]methyl]-5-(2-fluoro-2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036813
(6S,7S)-N-(2-cyanoethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N-methyl-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036513

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-dimethylpropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide?
The IUPAC name of N-[5-(2,2-dimethylpropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide (CID 169036680) is N-[5-(2,2-dimethylpropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide.
What is the SMILES notation for N-[5-(2,2-dimethylpropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide?
The canonical SMILES for N-[5-(2,2-dimethylpropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide is CC(C)(C)C(=O)N1CC2(CC2)C(NS(C)(=O)=O)C1Cc1cccc(-c2cccc(F)c2)c1F.
What is the InChIKey of N-[5-(2,2-dimethylpropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide?
The InChIKey is SCYDRSHLQNNORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2O3S/c1-24(2,3)23(30)29-15-25(11-12-25)22(28-33(4,31)32)20(29)14-17-8-6-10-19(21(17)27)16-7-5-9-18(26)13-16/h5-10,13,20,22,28H,11-12,14-15H2,1-4H3.
What are the key properties of N-[5-(2,2-dimethylpropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide?
N-[5-(2,2-dimethylpropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide has a molecular weight of 476.59 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-dimethylpropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide is sourced from PubChem (CID 169036680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).