[1-[2-[3-(1,1-difluorobutyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 5-methoxy-1,3-dihydroisoindole-2-carboxylate

C41H54F3N5O8S — CID 91024290

IUPAC[1-[2-[3-(1,1-difluorobutyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 5-methoxy-1,3-dihydroisoindole-2-carboxylate
SMILESCCCC(F)(F)c1cc(F)cc(NC(C(=O)N2CC(OC(=O)N3Cc4ccc(OC)cc4C3)CC2C(=O)NC2(C(=O)NS(=O)(=O)C3(C)CC3)CC2CC)C(C)(C)C)c1
InChIInChI=1S/C41H54F3N5O8S/c1-8-12-41(43,44)27-16-28(42)18-29(17-27)45-33(38(3,4)5)35(51)49-23-31(57-37(53)48-21-24-10-11-30(56-7)15-25(24)22-48)19-32(49)34(50)46-40(20-26(40)9-2)36(52)47-58(54,55)39(6)13-14-39/h10-11,15-18,26,31-33,45H,8-9,12-14,19-23H2,1-7H3,(H,46,50)(H,47,52)
InChIKeyIHSSUVMPLKIYAH-UHFFFAOYSA-N
MW833.97 g/mol
LogP5.96
Rot. Bonds14

About [1-[2-[3-(1,1-difluorobutyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 5-methoxy-1,3-dihydroisoindole-2-carboxylate

[1-[2-[3-(1,1-difluorobutyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 5-methoxy-1,3-dihydroisoindole-2-carboxylate (PubChem CID 91024290) has the molecular formula C41H54F3N5O8S and a molecular weight of 833.97 g/mol. Its IUPAC name is [1-[2-[3-(1,1-difluorobutyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 5-methoxy-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[1-[2-[3-(1,1-difluorobutyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 5-methoxy-1,3-dihydroisoindole-2-carboxylate
PubChem CID91024290
Molecular FormulaC41H54F3N5O8S
Molecular Weight833.97 g/mol
Exact Mass833.36
IUPAC Name[1-[2-[3-(1,1-difluorobutyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 5-methoxy-1,3-dihydroisoindole-2-carboxylate
SMILESCCCC(F)(F)c1cc(F)cc(NC(C(=O)N2CC(OC(=O)N3Cc4ccc(OC)cc4C3)CC2C(=O)NC2(C(=O)NS(=O)(=O)C3(C)CC3)CC2CC)C(C)(C)C)c1
InChIInChI=1S/C41H54F3N5O8S/c1-8-12-41(43,44)27-16-28(42)18-29(17-27)45-33(38(3,4)5)35(51)49-23-31(57-37(53)48-21-24-10-11-30(56-7)15-25(24)22-48)19-32(49)34(50)46-40(20-26(40)9-2)36(52)47-58(54,55)39(6)13-14-39/h10-11,15-18,26,31-33,45H,8-9,12-14,19-23H2,1-7H3,(H,46,50)(H,47,52)
InChIKeyIHSSUVMPLKIYAH-UHFFFAOYSA-N
XLogP5.96
TPSA163.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.97
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [1-[2-[3-(1,1-difluorobutyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 5-methoxy-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

[1-[2-[3-(1,1-difluoroprop-2-enyl)anilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 90696863
[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 5-[(2-methoxyacetyl)amino]-1,3-dihydroisoindole-2-carboxylate
CID 46188207
4-[[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]benzoic acid
CID 46187308
[(5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[5-(trifluoromethyl)-3-pyridinyl]amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 25131945
[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-(4-fluoro-3-isocyanoanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 59319317
[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[5-(trifluoromethyl)-3-pyridinyl]amino]butanoyl]pyrrolidin-3-yl] 4-iodo-1,3-dihydroisoindole-2-carboxylate
CID 70890664
[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(4-phenoxyanilino)butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 25133665
[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[4-(morpholine-4-carbonyl)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane
CID 158113410
[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[2-(3-ethoxycarbonylanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-ethyl-1,3-dihydroisoindole-2-carboxylate
CID 91017591
1-[2-[3-(1,1-difluorobut-2-enyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide
CID 91141000
[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 76697775
(2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
CID 89071303

Frequently Asked Questions

What is the IUPAC name of [1-[2-[3-(1,1-difluorobutyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 5-methoxy-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [1-[2-[3-(1,1-difluorobutyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 5-methoxy-1,3-dihydroisoindole-2-carboxylate (CID 91024290) is [1-[2-[3-(1,1-difluorobutyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 5-methoxy-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [1-[2-[3-(1,1-difluorobutyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 5-methoxy-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [1-[2-[3-(1,1-difluorobutyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 5-methoxy-1,3-dihydroisoindole-2-carboxylate is CCCC(F)(F)c1cc(F)cc(NC(C(=O)N2CC(OC(=O)N3Cc4ccc(OC)cc4C3)CC2C(=O)NC2(C(=O)NS(=O)(=O)C3(C)CC3)CC2CC)C(C)(C)C)c1.
What is the InChIKey of [1-[2-[3-(1,1-difluorobutyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 5-methoxy-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is IHSSUVMPLKIYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54F3N5O8S/c1-8-12-41(43,44)27-16-28(42)18-29(17-27)45-33(38(3,4)5)35(51)49-23-31(57-37(53)48-21-24-10-11-30(56-7)15-25(24)22-48)19-32(49)34(50)46-40(20-26(40)9-2)36(52)47-58(54,55)39(6)13-14-39/h10-11,15-18,26,31-33,45H,8-9,12-14,19-23H2,1-7H3,(H,46,50)(H,47,52).
What are the key properties of [1-[2-[3-(1,1-difluorobutyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 5-methoxy-1,3-dihydroisoindole-2-carboxylate?
[1-[2-[3-(1,1-difluorobutyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 5-methoxy-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 833.97 g/mol, XLogP of 5.96, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[3-(1,1-difluorobutyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 5-methoxy-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 91024290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).