3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid

C27H30F7N5O5S2 — CID 135331742

IUPAC3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid
SMILESCCC(NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)C(=O)O)n3)nc2CN2CCC[C@@H]2CF)c(C(F)F)c1F)C(F)(F)F
InChIInChI=1S/C27H30F7N5O5S2/c1-4-17(27(32,33)34)38-46(42,43)16-8-7-14(19(20(16)29)22(30)31)21-15(12-39-9-5-6-13(39)11-28)35-24(45-21)23-36-18(44-37-23)10-26(2,3)25(40)41/h7-8,13,17,22,38H,4-6,9-12H2,1-3H3,(H,40,41)/t13-,17?/m1/s1
InChIKeyZBCYIZGHEZAIFB-FWJOYPJLSA-N
MW701.69 g/mol
LogP6.14
Rot. Bonds13

About 3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid

3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid (PubChem CID 135331742) has the molecular formula C27H30F7N5O5S2 and a molecular weight of 701.69 g/mol. Its IUPAC name is 3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid
PubChem CID135331742
Molecular FormulaC27H30F7N5O5S2
Molecular Weight701.69 g/mol
Exact Mass701.16
IUPAC Name3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid
SMILESCCC(NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)C(=O)O)n3)nc2CN2CCC[C@@H]2CF)c(C(F)F)c1F)C(F)(F)F
InChIInChI=1S/C27H30F7N5O5S2/c1-4-17(27(32,33)34)38-46(42,43)16-8-7-14(19(20(16)29)22(30)31)21-15(12-39-9-5-6-13(39)11-28)35-24(45-21)23-36-18(44-37-23)10-26(2,3)25(40)41/h7-8,13,17,22,38H,4-6,9-12H2,1-3H3,(H,40,41)/t13-,17?/m1/s1
InChIKeyZBCYIZGHEZAIFB-FWJOYPJLSA-N
XLogP6.14
TPSA138.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.69
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid
CID 175077898
3-[3-[5-[2,3-dichloro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid
CID 121302199
3-[3-[5-[3-chloro-2-(difluoromethyl)-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid
CID 121302285
3-(difluoromethyl)-4-[4-(3,3-difluoropyrrolidine-1-carbonyl)-2-[5-(2-hydroxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-5-yl]-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide
CID 121303995
3-(difluoromethyl)-2-fluoro-4-[4-(4-fluoropiperidine-1-carbonyl)-2-[5-(2-hydroxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-5-yl]-N-propan-2-ylbenzenesulfonamide
CID 121308287
3-[5-[5-[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[3-[4-(cyclobutylmethyl)-5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;[1-[3-[4-(cyclobutylmethyl)-5-[3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;3-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate
CID 161148991
3-[3-[4-(cyclohexylmethyl)-5-[2-(trifluoromethoxy)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid
CID 121302242
3-[6-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid
CID 121303798
3-[5-[4-[(3,3-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
CID 121302175
3-[5-[5-[2,3-dichloro-4-[methylidene-oxo-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-λ6-sulfanyl]phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
CID 157260319
3-[5-[5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1-fluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclopentylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
CID 121313323
3-[5-[5-[2,3-dichloro-4-[[(2S)-1-fluorobutan-2-yl]sulfamoyl]phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
CID 121313340

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid (CID 135331742) is 3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid is CCC(NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)C(=O)O)n3)nc2CN2CCC[C@@H]2CF)c(C(F)F)c1F)C(F)(F)F.
What is the InChIKey of 3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid?
The InChIKey is ZBCYIZGHEZAIFB-FWJOYPJLSA-N. The full InChI is InChI=1S/C27H30F7N5O5S2/c1-4-17(27(32,33)34)38-46(42,43)16-8-7-14(19(20(16)29)22(30)31)21-15(12-39-9-5-6-13(39)11-28)35-24(45-21)23-36-18(44-37-23)10-26(2,3)25(40)41/h7-8,13,17,22,38H,4-6,9-12H2,1-3H3,(H,40,41)/t13-,17?/m1/s1.
What are the key properties of 3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid?
3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid has a molecular weight of 701.69 g/mol, XLogP of 6.14, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 135331742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).