N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(4-methyl-2-pyridinyl)phenyl]methyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide

C24H28F3N3O3S — CID 154617203

IUPACN-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(4-methyl-2-pyridinyl)phenyl]methyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3cc(C)ccn3)c2F)N(C(=O)C2(C)CC2)CC1(F)F
InChIInChI=1S/C24H28F3N3O3S/c1-4-34(32,33)29-21-19(30(14-24(21,26)27)22(31)23(3)9-10-23)13-16-6-5-7-17(20(16)25)18-12-15(2)8-11-28-18/h5-8,11-12,19,21,29H,4,9-10,13-14H2,1-3H3/t19-,21+/m0/s1
InChIKeyYUAJWSJPZCQZBW-PZJWPPBQSA-N
MW495.57 g/mol
LogP3.69
Rot. Bonds7

About N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(4-methyl-2-pyridinyl)phenyl]methyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide

N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(4-methyl-2-pyridinyl)phenyl]methyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide (PubChem CID 154617203) has the molecular formula C24H28F3N3O3S and a molecular weight of 495.57 g/mol. Its IUPAC name is N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(4-methyl-2-pyridinyl)phenyl]methyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(4-methyl-2-pyridinyl)phenyl]methyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide
PubChem CID154617203
Molecular FormulaC24H28F3N3O3S
Molecular Weight495.57 g/mol
Exact Mass495.18
IUPAC NameN-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(4-methyl-2-pyridinyl)phenyl]methyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3cc(C)ccn3)c2F)N(C(=O)C2(C)CC2)CC1(F)F
InChIInChI=1S/C24H28F3N3O3S/c1-4-34(32,33)29-21-19(30(14-24(21,26)27)22(31)23(3)9-10-23)13-16-6-5-7-17(20(16)25)18-12-15(2)8-11-28-18/h5-8,11-12,19,21,29H,4,9-10,13-14H2,1-3H3/t19-,21+/m0/s1
InChIKeyYUAJWSJPZCQZBW-PZJWPPBQSA-N
XLogP3.69
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617032
ethyl (2S,3R)-3-(ethylsulfonylamino)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 154617358
N-[(2S,3R)-2-[[3-[3-(difluoromethyl)phenyl]-2-fluorophenyl]methyl]-4,4-difluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617317
N-[(2S,3R)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-[3-(difluoromethyl)phenyl]-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide
CID 154617565
N-[(2S,3R)-1-(azetidine-1-carbonyl)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide
CID 154616987
N-[(2S,3R)-1-(cyclobutanecarbonyl)-2-[[3-[3-(difluoromethyl)phenyl]-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide
CID 154617280
3-[3-[[(2S,3R)-1-(azetidine-1-carbonyl)-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidin-2-yl]methyl]-2-fluorophenyl]-5-methylpyridazine
CID 154617573
(2S,3R)-3-(dimethylsulfamoylamino)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid
CID 155025705
N-[(2S,3R)-1-(1,2-dihydroxy-2-methylpropyl)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 166729624
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
N-[(2S,3R)-2-[[3-(2,3-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617517
N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[(2S)-oxetane-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 154617133

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(4-methyl-2-pyridinyl)phenyl]methyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(4-methyl-2-pyridinyl)phenyl]methyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide (CID 154617203) is N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(4-methyl-2-pyridinyl)phenyl]methyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(4-methyl-2-pyridinyl)phenyl]methyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(4-methyl-2-pyridinyl)phenyl]methyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3cc(C)ccn3)c2F)N(C(=O)C2(C)CC2)CC1(F)F.
What is the InChIKey of N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(4-methyl-2-pyridinyl)phenyl]methyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is YUAJWSJPZCQZBW-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H28F3N3O3S/c1-4-34(32,33)29-21-19(30(14-24(21,26)27)22(31)23(3)9-10-23)13-16-6-5-7-17(20(16)25)18-12-15(2)8-11-28-18/h5-8,11-12,19,21,29H,4,9-10,13-14H2,1-3H3/t19-,21+/m0/s1.
What are the key properties of N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(4-methyl-2-pyridinyl)phenyl]methyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide?
N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(4-methyl-2-pyridinyl)phenyl]methyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 495.57 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(4-methyl-2-pyridinyl)phenyl]methyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 154617203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).