5-(4-fluoro-3-methylphenyl)-7-methylsulfonyl-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazole;3-[7-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid;3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[2,3-f]indol-3-yl]propanoic acid;3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid

C82H79F4N13O8S — CID 159265048

IUPAC5-(4-fluoro-3-methylphenyl)-7-methylsulfonyl-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazole;3-[7-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid;3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[2,3-f]indol-3-yl]propanoic acid;3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid
SMILESCC(C)c1c(CCC(=O)O)c2cc3[nH]ccc3cc2n1-c1ccc(F)cc1.CC(C)c1c(CCC(=O)O)c2cc3[nH]ncc3nc2n1-c1ccc(F)cc1.CC(C)c1c(CCC(=O)O)c2cc3cn[nH]c3cc2n1-c1ccc(F)cc1.Cc1cc(-n2c(C(C)C)c(S(C)(=O)=O)c3cc4n[nH]nc4cc32)ccc1F
InChIInChI=1S/C22H21FN2O2.C21H20FN3O2.C20H19FN4O2.C19H19FN4O2S/c1-13(2)22-17(7-8-21(26)27)18-12-19-14(9-10-24-19)11-20(18)25(22)16-5-3-15(23)4-6-16;1-12(2)21-16(7-8-20(26)27)17-9-13-11-23-24-18(13)10-19(17)25(21)15-5-3-14(22)4-6-15;1-11(2)19-14(7-8-18(26)27)15-9-16-17(10-22-24-16)23-20(15)25(19)13-5-3-12(21)4-6-13;1-10(2)18-19(27(4,25)26)13-8-15-16(22-23-21-15)9-17(13)24(18)12-5-6-14(20)11(3)7-12/h3-6,9-13,24H,7-8H2,1-2H3,(H,26,27);3-6,9-12H,7-8H2,1-2H3,(H,23,24)(H,26,27);3-6,9-11H,7-8H2,1-2H3,(H,22,24)(H,26,27);5-10H,1-4H3,(H,21,22,23)
InChIKeyKWZLXLRNZICWLW-UHFFFAOYSA-N
MW1482.68 g/mol
LogP18.24
Rot. Bonds18

About 5-(4-fluoro-3-methylphenyl)-7-methylsulfonyl-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazole;3-[7-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid;3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[2,3-f]indol-3-yl]propanoic acid;3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid

5-(4-fluoro-3-methylphenyl)-7-methylsulfonyl-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazole;3-[7-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid;3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[2,3-f]indol-3-yl]propanoic acid;3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid (PubChem CID 159265048) has the molecular formula C82H79F4N13O8S and a molecular weight of 1482.68 g/mol. Its IUPAC name is 5-(4-fluoro-3-methylphenyl)-7-methylsulfonyl-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazole;3-[7-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid;3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[2,3-f]indol-3-yl]propanoic acid;3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid.

Molecular Properties

Compound Name5-(4-fluoro-3-methylphenyl)-7-methylsulfonyl-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazole;3-[7-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid;3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[2,3-f]indol-3-yl]propanoic acid;3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid
PubChem CID159265048
Molecular FormulaC82H79F4N13O8S
Molecular Weight1482.68 g/mol
Exact Mass1481.58
IUPAC Name5-(4-fluoro-3-methylphenyl)-7-methylsulfonyl-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazole;3-[7-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid;3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[2,3-f]indol-3-yl]propanoic acid;3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid
SMILESCC(C)c1c(CCC(=O)O)c2cc3[nH]ccc3cc2n1-c1ccc(F)cc1.CC(C)c1c(CCC(=O)O)c2cc3[nH]ncc3nc2n1-c1ccc(F)cc1.CC(C)c1c(CCC(=O)O)c2cc3cn[nH]c3cc2n1-c1ccc(F)cc1.Cc1cc(-n2c(C(C)C)c(S(C)(=O)=O)c3cc4n[nH]nc4cc32)ccc1F
InChIInChI=1S/C22H21FN2O2.C21H20FN3O2.C20H19FN4O2.C19H19FN4O2S/c1-13(2)22-17(7-8-21(26)27)18-12-19-14(9-10-24-19)11-20(18)25(22)16-5-3-15(23)4-6-16;1-12(2)21-16(7-8-20(26)27)17-9-13-11-23-24-18(13)10-19(17)25(21)15-5-3-14(22)4-6-15;1-11(2)19-14(7-8-18(26)27)15-9-16-17(10-22-24-16)23-20(15)25(19)13-5-3-12(21)4-6-13;1-10(2)18-19(27(4,25)26)13-8-15-16(22-23-21-15)9-17(13)24(18)12-5-6-14(20)11(3)7-12/h3-6,9-13,24H,7-8H2,1-2H3,(H,26,27);3-6,9-12H,7-8H2,1-2H3,(H,23,24)(H,26,27);3-6,9-11H,7-8H2,1-2H3,(H,22,24)(H,26,27);5-10H,1-4H3,(H,21,22,23)
InChIKeyKWZLXLRNZICWLW-UHFFFAOYSA-N
XLogP18.24
TPSA293.37 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001482.68
LogP ≤ 518.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze 5-(4-fluoro-3-methylphenyl)-7-methylsulfonyl-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazole;3-[7-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid;3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[2,3-f]indol-3-yl]propanoic acid;3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid with MolForge

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Related Compounds

4-[8-amino-1-(7-cyclopropyl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-(7-methylsulfonyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
CID 162135120
1-(4-fluoro-3-methylphenyl)-3-methylsulfonyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indole;3-[7-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid;3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,11-triazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-6-yl]propanoic acid
CID 159503150

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-3-methylphenyl)-7-methylsulfonyl-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazole;3-[7-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid;3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[2,3-f]indol-3-yl]propanoic acid;3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid?
The IUPAC name of 5-(4-fluoro-3-methylphenyl)-7-methylsulfonyl-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazole;3-[7-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid;3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[2,3-f]indol-3-yl]propanoic acid;3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid (CID 159265048) is 5-(4-fluoro-3-methylphenyl)-7-methylsulfonyl-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazole;3-[7-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid;3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[2,3-f]indol-3-yl]propanoic acid;3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid.
What is the SMILES notation for 5-(4-fluoro-3-methylphenyl)-7-methylsulfonyl-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazole;3-[7-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid;3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[2,3-f]indol-3-yl]propanoic acid;3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid?
The canonical SMILES for 5-(4-fluoro-3-methylphenyl)-7-methylsulfonyl-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazole;3-[7-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid;3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[2,3-f]indol-3-yl]propanoic acid;3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid is CC(C)c1c(CCC(=O)O)c2cc3[nH]ccc3cc2n1-c1ccc(F)cc1.CC(C)c1c(CCC(=O)O)c2cc3[nH]ncc3nc2n1-c1ccc(F)cc1.CC(C)c1c(CCC(=O)O)c2cc3cn[nH]c3cc2n1-c1ccc(F)cc1.Cc1cc(-n2c(C(C)C)c(S(C)(=O)=O)c3cc4n[nH]nc4cc32)ccc1F.
What is the InChIKey of 5-(4-fluoro-3-methylphenyl)-7-methylsulfonyl-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazole;3-[7-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid;3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[2,3-f]indol-3-yl]propanoic acid;3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid?
The InChIKey is KWZLXLRNZICWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2.C21H20FN3O2.C20H19FN4O2.C19H19FN4O2S/c1-13(2)22-17(7-8-21(26)27)18-12-19-14(9-10-24-19)11-20(18)25(22)16-5-3-15(23)4-6-16;1-12(2)21-16(7-8-20(26)27)17-9-13-11-23-24-18(13)10-19(17)25(21)15-5-3-14(22)4-6-15;1-11(2)19-14(7-8-18(26)27)15-9-16-17(10-22-24-16)23-20(15)25(19)13-5-3-12(21)4-6-13;1-10(2)18-19(27(4,25)26)13-8-15-16(22-23-21-15)9-17(13)24(18)12-5-6-14(20)11(3)7-12/h3-6,9-13,24H,7-8H2,1-2H3,(H,26,27);3-6,9-12H,7-8H2,1-2H3,(H,23,24)(H,26,27);3-6,9-11H,7-8H2,1-2H3,(H,22,24)(H,26,27);5-10H,1-4H3,(H,21,22,23).
What are the key properties of 5-(4-fluoro-3-methylphenyl)-7-methylsulfonyl-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazole;3-[7-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid;3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[2,3-f]indol-3-yl]propanoic acid;3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid?
5-(4-fluoro-3-methylphenyl)-7-methylsulfonyl-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazole;3-[7-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid;3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[2,3-f]indol-3-yl]propanoic acid;3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid has a molecular weight of 1482.68 g/mol, XLogP of 18.24, 18 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-3-methylphenyl)-7-methylsulfonyl-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazole;3-[7-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid;3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[2,3-f]indol-3-yl]propanoic acid;3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid is sourced from PubChem (CID 159265048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).