N-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide

C24H26F2N2O3S — CID 137460808

IUPACN-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(C(=O)C23CC(C2)C3)[C@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1
InChIInChI=1S/C24H26F2N2O3S/c1-32(30,31)27-21-5-6-28(23(29)24-12-16(13-24)14-24)22(21)8-15-3-2-4-17(7-15)18-9-19(25)11-20(26)10-18/h2-4,7,9-11,16,21-22,27H,5-6,8,12-14H2,1H3/t16?,21-,22-,24?/m0/s1
InChIKeyCIWCATAXKSFLIY-DXVLZOIFSA-N
MW460.55 g/mol
LogP3.49
Rot. Bonds6

About N-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide

N-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 137460808) has the molecular formula C24H26F2N2O3S and a molecular weight of 460.55 g/mol. Its IUPAC name is N-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID137460808
Molecular FormulaC24H26F2N2O3S
Molecular Weight460.55 g/mol
Exact Mass460.16
IUPAC NameN-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(C(=O)C23CC(C2)C3)[C@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1
InChIInChI=1S/C24H26F2N2O3S/c1-32(30,31)27-21-5-6-28(23(29)24-12-16(13-24)14-24)22(21)8-15-3-2-4-17(7-15)18-9-19(25)11-20(26)10-18/h2-4,7,9-11,16,21-22,27H,5-6,8,12-14H2,1H3/t16?,21-,22-,24?/m0/s1
InChIKeyCIWCATAXKSFLIY-DXVLZOIFSA-N
XLogP3.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Firazorexton
CID 137460733
2-(3,5-bis(trifluoromethyl)phenyl)-N-((3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl)-N,2-dimethylpropanamide
CID 52946919
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)methanesulfonamide
CID 45268436
N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]methanesulfonamide
CID 118722422
N-{4-[(Dimethylamino)methyl]-1-methanesulfonylpyrrolidin-3-YL}-2-(4-fluorophenyl)acetamide
CID 91910996
N-{4-[(Dimethylamino)methyl]-1-methanesulfonylpyrrolidin-3-YL}-2-(3-fluorophenyl)acetamide
CID 91923093
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(methylsulfonyl)tetrahydro-1H-pyrrol-3-yl]-1-phenyl-1-cyclopentanecarboxamide
CID 91910983
N-[1-[3-(3,5-difluorophenyl)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 136542145
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]methanesulfonamide
CID 59651727
Rac-2-(3,5-bis-trifluoromethyl-phenyl)-n-[(3s,4r)-4-(4-fluoro-phenyl)-pyrrolidin-3-yl]-n-methyl-isobutyramide
CID 59840130
2-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 70794447
N-[(2R,3R)-1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460654

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide (CID 137460808) is N-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCN(C(=O)C23CC(C2)C3)[C@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1.
What is the InChIKey of N-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is CIWCATAXKSFLIY-DXVLZOIFSA-N. The full InChI is InChI=1S/C24H26F2N2O3S/c1-32(30,31)27-21-5-6-28(23(29)24-12-16(13-24)14-24)22(21)8-15-3-2-4-17(7-15)18-9-19(25)11-20(26)10-18/h2-4,7,9-11,16,21-22,27H,5-6,8,12-14H2,1H3/t16?,21-,22-,24?/m0/s1.
What are the key properties of N-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide?
N-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 460.55 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 137460808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).