N-[(3S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide

C21H19F5N2O3S — CID 176848763

IUPACN-[(3S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CN(C(=O)[C@@H]2C[C@@]2(F)c2ccccc2-c2c(F)cccc2F)CC1(F)F
InChIInChI=1S/C21H19F5N2O3S/c1-32(30,31)27-17-10-28(11-21(17,25)26)19(29)14-9-20(14,24)13-6-3-2-5-12(13)18-15(22)7-4-8-16(18)23/h2-8,14,17,27H,9-11H2,1H3/t14-,17-,20+/m0/s1
InChIKeyHLDANYYCDFRLNR-GZRFBZBPSA-N
MW474.45 g/mol
LogP3.21
Rot. Bonds5

About N-[(3S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide

N-[(3S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide (PubChem CID 176848763) has the molecular formula C21H19F5N2O3S and a molecular weight of 474.45 g/mol. Its IUPAC name is N-[(3S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide
PubChem CID176848763
Molecular FormulaC21H19F5N2O3S
Molecular Weight474.45 g/mol
Exact Mass474.10
IUPAC NameN-[(3S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CN(C(=O)[C@@H]2C[C@@]2(F)c2ccccc2-c2c(F)cccc2F)CC1(F)F
InChIInChI=1S/C21H19F5N2O3S/c1-32(30,31)27-17-10-28(11-21(17,25)26)19(29)14-9-20(14,24)13-6-3-2-5-12(13)18-15(22)7-4-8-16(18)23/h2-8,14,17,27H,9-11H2,1H3/t14-,17-,20+/m0/s1
InChIKeyHLDANYYCDFRLNR-GZRFBZBPSA-N
XLogP3.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(2R,3R)-3-acetyl-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]methyl]methanesulfonamide
CID 176848575
N-[(1R)-1-[(2S,3R)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]ethyl]methanesulfonamide
CID 176848871
N-[[(2R,3R)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-ethylazetidin-2-yl]methyl]methanesulfonamide
CID 176849067
[2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropyl]-piperidin-1-ylmethanone
CID 170293931
N-[(1S)-1-[(2S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]ethyl]methanesulfonamide
CID 169240120
N-[[(2S,3R)-1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]methanesulfonamide
CID 176848658
N-[(3S)-1-[(1S,2S)-2-fluoro-2-(2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176848858
N-[(1R,5S)-3-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanesulfonamide
CID 176848998
N-[(3S)-1-[2-[2-(2,6-difluorophenyl)phenyl]-3-methylcyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 176848233
N-[(3R)-1-[5-[3-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-5-(methoxymethyl)-4H-1,2-oxazol-3-yl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide
CID 171651200
N-[(3R,4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylazepan-4-yl]methanesulfonamide
CID 176848728
N-[(3R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylpyrrolidin-3-yl]methanesulfonamide
CID 176849050

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide (CID 176848763) is N-[(3S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CN(C(=O)[C@@H]2C[C@@]2(F)c2ccccc2-c2c(F)cccc2F)CC1(F)F.
What is the InChIKey of N-[(3S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide?
The InChIKey is HLDANYYCDFRLNR-GZRFBZBPSA-N. The full InChI is InChI=1S/C21H19F5N2O3S/c1-32(30,31)27-17-10-28(11-21(17,25)26)19(29)14-9-20(14,24)13-6-3-2-5-12(13)18-15(22)7-4-8-16(18)23/h2-8,14,17,27H,9-11H2,1H3/t14-,17-,20+/m0/s1.
What are the key properties of N-[(3S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide?
N-[(3S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide has a molecular weight of 474.45 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 176848763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).