N-[(2S,3R,4S)-1-(cyclopropanecarbonyl)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-3-yl]cyclopropanesulfonamide

C24H24F4N2O3S — CID 154617167

IUPACN-[(2S,3R,4S)-1-(cyclopropanecarbonyl)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-3-yl]cyclopropanesulfonamide
SMILESO=C(C1CC1)N1C[C@H](F)[C@H](NS(=O)(=O)C2CC2)[C@@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C24H24F4N2O3S/c25-16-8-15(9-17(26)11-16)19-3-1-2-14(22(19)28)10-21-23(29-34(32,33)18-6-7-18)20(27)12-30(21)24(31)13-4-5-13/h1-3,8-9,11,13,18,20-21,23,29H,4-7,10,12H2/t20-,21-,23-/m0/s1
InChIKeyIFHHPBWGLMYVOT-FUDKSRODSA-N
MW496.53 g/mol
LogP3.72
Rot. Bonds7

About N-[(2S,3R,4S)-1-(cyclopropanecarbonyl)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-3-yl]cyclopropanesulfonamide

N-[(2S,3R,4S)-1-(cyclopropanecarbonyl)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-3-yl]cyclopropanesulfonamide (PubChem CID 154617167) has the molecular formula C24H24F4N2O3S and a molecular weight of 496.53 g/mol. Its IUPAC name is N-[(2S,3R,4S)-1-(cyclopropanecarbonyl)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-3-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R,4S)-1-(cyclopropanecarbonyl)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-3-yl]cyclopropanesulfonamide
PubChem CID154617167
Molecular FormulaC24H24F4N2O3S
Molecular Weight496.53 g/mol
Exact Mass496.14
IUPAC NameN-[(2S,3R,4S)-1-(cyclopropanecarbonyl)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-3-yl]cyclopropanesulfonamide
SMILESO=C(C1CC1)N1C[C@H](F)[C@H](NS(=O)(=O)C2CC2)[C@@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C24H24F4N2O3S/c25-16-8-15(9-17(26)11-16)19-3-1-2-14(22(19)28)10-21-23(29-34(32,33)18-6-7-18)20(27)12-30(21)24(31)13-4-5-13/h1-3,8-9,11,13,18,20-21,23,29H,4-7,10,12H2/t20-,21-,23-/m0/s1
InChIKeyIFHHPBWGLMYVOT-FUDKSRODSA-N
XLogP3.72
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S)-1-(cyclopropanecarbonyl)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-3-yl]cyclopropanesulfonamide?
The IUPAC name of N-[(2S,3R,4S)-1-(cyclopropanecarbonyl)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-3-yl]cyclopropanesulfonamide (CID 154617167) is N-[(2S,3R,4S)-1-(cyclopropanecarbonyl)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-3-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[(2S,3R,4S)-1-(cyclopropanecarbonyl)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-3-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[(2S,3R,4S)-1-(cyclopropanecarbonyl)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-3-yl]cyclopropanesulfonamide is O=C(C1CC1)N1C[C@H](F)[C@H](NS(=O)(=O)C2CC2)[C@@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F.
What is the InChIKey of N-[(2S,3R,4S)-1-(cyclopropanecarbonyl)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-3-yl]cyclopropanesulfonamide?
The InChIKey is IFHHPBWGLMYVOT-FUDKSRODSA-N. The full InChI is InChI=1S/C24H24F4N2O3S/c25-16-8-15(9-17(26)11-16)19-3-1-2-14(22(19)28)10-21-23(29-34(32,33)18-6-7-18)20(27)12-30(21)24(31)13-4-5-13/h1-3,8-9,11,13,18,20-21,23,29H,4-7,10,12H2/t20-,21-,23-/m0/s1.
What are the key properties of N-[(2S,3R,4S)-1-(cyclopropanecarbonyl)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-3-yl]cyclopropanesulfonamide?
N-[(2S,3R,4S)-1-(cyclopropanecarbonyl)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-3-yl]cyclopropanesulfonamide has a molecular weight of 496.53 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S)-1-(cyclopropanecarbonyl)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-3-yl]cyclopropanesulfonamide is sourced from PubChem (CID 154617167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).