(6S,7S)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N,N-dimethyl-5-azaspiro[2.4]heptane-5-carboxamide

C23H27F2N3O3S — CID 169036372

IUPAC(6S,7S)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N,N-dimethyl-5-azaspiro[2.4]heptane-5-carboxamide
SMILESCN(C)C(=O)N1CC2(CC2)[C@H](NS(C)(=O)=O)[C@@H]1Cc1cc(F)cc(-c2ccccc2)c1F
InChIInChI=1S/C23H27F2N3O3S/c1-27(2)22(29)28-14-23(9-10-23)21(26-32(3,30)31)19(28)12-16-11-17(24)13-18(20(16)25)15-7-5-4-6-8-15/h4-8,11,13,19,21,26H,9-10,12,14H2,1-3H3/t19-,21+/m0/s1
InChIKeyVDNOQWLIXZTTNK-PZJWPPBQSA-N
MW463.55 g/mol
LogP3.24
Rot. Bonds5

About (6S,7S)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N,N-dimethyl-5-azaspiro[2.4]heptane-5-carboxamide

(6S,7S)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N,N-dimethyl-5-azaspiro[2.4]heptane-5-carboxamide (PubChem CID 169036372) has the molecular formula C23H27F2N3O3S and a molecular weight of 463.55 g/mol. Its IUPAC name is (6S,7S)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N,N-dimethyl-5-azaspiro[2.4]heptane-5-carboxamide.

Molecular Properties

Compound Name(6S,7S)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N,N-dimethyl-5-azaspiro[2.4]heptane-5-carboxamide
PubChem CID169036372
Molecular FormulaC23H27F2N3O3S
Molecular Weight463.55 g/mol
Exact Mass463.17
IUPAC Name(6S,7S)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N,N-dimethyl-5-azaspiro[2.4]heptane-5-carboxamide
SMILESCN(C)C(=O)N1CC2(CC2)[C@H](NS(C)(=O)=O)[C@@H]1Cc1cc(F)cc(-c2ccccc2)c1F
InChIInChI=1S/C23H27F2N3O3S/c1-27(2)22(29)28-14-23(9-10-23)21(26-32(3,30)31)19(28)12-16-11-17(24)13-18(20(16)25)15-7-5-4-6-8-15/h4-8,11,13,19,21,26H,9-10,12,14H2,1-3H3/t19-,21+/m0/s1
InChIKeyVDNOQWLIXZTTNK-PZJWPPBQSA-N
XLogP3.24
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6S,7S)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N,N-dimethyl-5-azaspiro[2.4]heptane-5-carboxamide with MolForge

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Related Compounds

(6S,7S)-N-(2-cyanoethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N-methyl-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036513
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)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-1-fluoropropan-2-yl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036598
(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-(2-hydroxyethyl)-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036643
N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036771
(6S,7S)-N-(2-fluoroethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036823
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-[5-(3-fluorocyclobutanecarbonyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036428
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-dimethylpropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036680
N-[5-(2,2-difluoropropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036636
(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N-[[(3S)-oxolan-3-yl]methyl]-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036716

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N,N-dimethyl-5-azaspiro[2.4]heptane-5-carboxamide?
The IUPAC name of (6S,7S)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N,N-dimethyl-5-azaspiro[2.4]heptane-5-carboxamide (CID 169036372) is (6S,7S)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N,N-dimethyl-5-azaspiro[2.4]heptane-5-carboxamide.
What is the SMILES notation for (6S,7S)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N,N-dimethyl-5-azaspiro[2.4]heptane-5-carboxamide?
The canonical SMILES for (6S,7S)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N,N-dimethyl-5-azaspiro[2.4]heptane-5-carboxamide is CN(C)C(=O)N1CC2(CC2)[C@H](NS(C)(=O)=O)[C@@H]1Cc1cc(F)cc(-c2ccccc2)c1F.
What is the InChIKey of (6S,7S)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N,N-dimethyl-5-azaspiro[2.4]heptane-5-carboxamide?
The InChIKey is VDNOQWLIXZTTNK-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H27F2N3O3S/c1-27(2)22(29)28-14-23(9-10-23)21(26-32(3,30)31)19(28)12-16-11-17(24)13-18(20(16)25)15-7-5-4-6-8-15/h4-8,11,13,19,21,26H,9-10,12,14H2,1-3H3/t19-,21+/m0/s1.
What are the key properties of (6S,7S)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N,N-dimethyl-5-azaspiro[2.4]heptane-5-carboxamide?
(6S,7S)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N,N-dimethyl-5-azaspiro[2.4]heptane-5-carboxamide has a molecular weight of 463.55 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N,N-dimethyl-5-azaspiro[2.4]heptane-5-carboxamide is sourced from PubChem (CID 169036372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).