tert-butyl 5-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;molecular hydrogen

C37H42F2N4O7S — CID 145141925

IUPACtert-butyl 5-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;molecular hydrogen
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CC5CCN(C(=O)OC(C)(C)C)C5C4)c3)cc12.[H][H]
InChIInChI=1S/C37H40F2N4O7S.H2/c1-37(2,3)50-36(46)42-15-13-25-20-41(21-30(25)42)35(45)24-8-6-7-23(17-24)27-18-28-31(19-29(27)43(16-14-38)51(5,47)48)49-33(32(28)34(44)40-4)22-9-11-26(39)12-10-22;/h6-12,17-19,25,30H,13-16,20-21H2,1-5H3,(H,40,44);1H
InChIKeyIHYPESYNHZJKBL-UHFFFAOYSA-N
MW724.83 g/mol
LogP6.33
Rot. Bonds8

About tert-butyl 5-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;molecular hydrogen

tert-butyl 5-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;molecular hydrogen (PubChem CID 145141925) has the molecular formula C37H42F2N4O7S and a molecular weight of 724.83 g/mol. Its IUPAC name is tert-butyl 5-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl 5-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;molecular hydrogen
PubChem CID145141925
Molecular FormulaC37H42F2N4O7S
Molecular Weight724.83 g/mol
Exact Mass724.27
IUPAC Nametert-butyl 5-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;molecular hydrogen
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CC5CCN(C(=O)OC(C)(C)C)C5C4)c3)cc12.[H][H]
InChIInChI=1S/C37H40F2N4O7S.H2/c1-37(2,3)50-36(46)42-15-13-25-20-41(21-30(25)42)35(45)24-8-6-7-23(17-24)27-18-28-31(19-29(27)43(16-14-38)51(5,47)48)49-33(32(28)34(44)40-4)22-9-11-26(39)12-10-22;/h6-12,17-19,25,30H,13-16,20-21H2,1-5H3,(H,40,44);1H
InChIKeyIHYPESYNHZJKBL-UHFFFAOYSA-N
XLogP6.33
TPSA129.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.83
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 5-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;molecular hydrogen with MolForge

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Related Compounds

6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 122503984
tert-butyl (2S)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxylate
CID 134227508
5-[3-(4-benzoyl-2-propylpiperazine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 134226138
5-[3-(4-benzhydrylidenepiperidine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 122503970
tert-butyl (3R)-4-[3-[6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-3-methanimidoylpiperazine-1-carboxylate
CID 122503922
3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 134215690
2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-5-[3-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 134226203
ethyl 3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylsulfonylamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
CID 59275354
tert-butyl N-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamate
CID 122582418
tert-butyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetate
CID 122573330
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(propyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378086
N-(2-fluoroethyl)-N-[2-(4-methylphenyl)-3-propanoyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-6-yl]methanesulfonamide
CID 158603431

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;molecular hydrogen?
The IUPAC name of tert-butyl 5-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;molecular hydrogen (CID 145141925) is tert-butyl 5-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;molecular hydrogen.
What is the SMILES notation for tert-butyl 5-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;molecular hydrogen?
The canonical SMILES for tert-butyl 5-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;molecular hydrogen is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CC5CCN(C(=O)OC(C)(C)C)C5C4)c3)cc12.[H][H].
What is the InChIKey of tert-butyl 5-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;molecular hydrogen?
The InChIKey is IHYPESYNHZJKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F2N4O7S.H2/c1-37(2,3)50-36(46)42-15-13-25-20-41(21-30(25)42)35(45)24-8-6-7-23(17-24)27-18-28-31(19-29(27)43(16-14-38)51(5,47)48)49-33(32(28)34(44)40-4)22-9-11-26(39)12-10-22;/h6-12,17-19,25,30H,13-16,20-21H2,1-5H3,(H,40,44);1H.
What are the key properties of tert-butyl 5-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;molecular hydrogen?
tert-butyl 5-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;molecular hydrogen has a molecular weight of 724.83 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 145141925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).