1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide

C24H27F3N2O4S — CID 137460938

IUPAC1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide
SMILESCC(C)(O)C(=O)N1CC[C@H](NS(=O)(=O)C2(F)CC2)[C@@H]1Cc1cccc(-c2cccc(F)c2)c1F
InChIInChI=1S/C24H27F3N2O4S/c1-23(2,31)22(30)29-12-9-19(28-34(32,33)24(27)10-11-24)20(29)14-16-6-4-8-18(21(16)26)15-5-3-7-17(25)13-15/h3-8,13,19-20,28,31H,9-12,14H2,1-2H3/t19-,20-/m0/s1
InChIKeyTUCQYCJCGYRYKG-PMACEKPBSA-N
MW496.55 g/mol
LogP3.29
Rot. Bonds7

About 1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide

1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide (PubChem CID 137460938) has the molecular formula C24H27F3N2O4S and a molecular weight of 496.55 g/mol. Its IUPAC name is 1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide.

Molecular Properties

Compound Name1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide
PubChem CID137460938
Molecular FormulaC24H27F3N2O4S
Molecular Weight496.55 g/mol
Exact Mass496.16
IUPAC Name1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide
SMILESCC(C)(O)C(=O)N1CC[C@H](NS(=O)(=O)C2(F)CC2)[C@@H]1Cc1cccc(-c2cccc(F)c2)c1F
InChIInChI=1S/C24H27F3N2O4S/c1-23(2,31)22(30)29-12-9-19(28-34(32,33)24(27)10-11-24)20(29)14-16-6-4-8-18(21(16)26)15-5-3-7-17(25)13-15/h3-8,13,19-20,28,31H,9-12,14H2,1-2H3/t19-,20-/m0/s1
InChIKeyTUCQYCJCGYRYKG-PMACEKPBSA-N
XLogP3.29
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Oveporexton
CID 154617563
Firazorexton
CID 137460733
N-[(2R,3R)-1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460654
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460655
N-[1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460656
N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide
CID 137460691
N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137460720
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[2,5-difluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 137460777
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137460794
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 137460817
(2S,3S)-3-(ethylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid
CID 137460824
N-[(2R,3R)-1-(2,2-difluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460853

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide?
The IUPAC name of 1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide (CID 137460938) is 1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide.
What is the SMILES notation for 1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide?
The canonical SMILES for 1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide is CC(C)(O)C(=O)N1CC[C@H](NS(=O)(=O)C2(F)CC2)[C@@H]1Cc1cccc(-c2cccc(F)c2)c1F.
What is the InChIKey of 1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide?
The InChIKey is TUCQYCJCGYRYKG-PMACEKPBSA-N. The full InChI is InChI=1S/C24H27F3N2O4S/c1-23(2,31)22(30)29-12-9-19(28-34(32,33)24(27)10-11-24)20(29)14-16-6-4-8-18(21(16)26)15-5-3-7-17(25)13-15/h3-8,13,19-20,28,31H,9-12,14H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of 1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide?
1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide has a molecular weight of 496.55 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide is sourced from PubChem (CID 137460938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).