5-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzonitrile;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylbenzenesulfonamide

C81H70F3N11O7S2 — CID 158826841

IUPAC5-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzonitrile;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.CS(=O)(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.N#Cc1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C27H25FN4O3S.C27H21FN4O.C27H24FN3O3S/c1-29-36(33,34)22-8-2-17(3-9-22)26-23-15-24-19(16-30-31-24)14-25(23)32(21-6-4-20(28)5-7-21)27(26)18-10-12-35-13-11-18;28-21-5-7-22(8-6-21)32-25-13-20-16-30-31-24(20)14-23(25)26(18-3-1-17(15-29)2-4-18)27(32)19-9-11-33-12-10-19;1-35(32,33)22-8-2-17(3-9-22)26-23-15-24-19(16-29-30-24)14-25(23)31(21-6-4-20(28)5-7-21)27(26)18-10-12-34-13-11-18/h2-9,14-16,18,29H,10-13H2,1H3,(H,30,31);1-8,13-14,16,19H,9-12H2,(H,30,31);2-9,14-16,18H,10-13H2,1H3,(H,29,30)
InChIKeyIWOFUAHPYLDDPT-UHFFFAOYSA-N
MW1430.65 g/mol
LogP16.80
Rot. Bonds12

About 5-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzonitrile;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylbenzenesulfonamide

5-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzonitrile;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylbenzenesulfonamide (PubChem CID 158826841) has the molecular formula C81H70F3N11O7S2 and a molecular weight of 1430.65 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzonitrile;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzonitrile;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylbenzenesulfonamide
PubChem CID158826841
Molecular FormulaC81H70F3N11O7S2
Molecular Weight1430.65 g/mol
Exact Mass1429.49
IUPAC Name5-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzonitrile;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.CS(=O)(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.N#Cc1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C27H25FN4O3S.C27H21FN4O.C27H24FN3O3S/c1-29-36(33,34)22-8-2-17(3-9-22)26-23-15-24-19(16-30-31-24)14-25(23)32(21-6-4-20(28)5-7-21)27(26)18-10-12-35-13-11-18;28-21-5-7-22(8-6-21)32-25-13-20-16-30-31-24(20)14-23(25)26(18-3-1-17(15-29)2-4-18)27(32)19-9-11-33-12-10-19;1-35(32,33)22-8-2-17(3-9-22)26-23-15-24-19(16-29-30-24)14-25(23)31(21-6-4-20(28)5-7-21)27(26)18-10-12-34-13-11-18/h2-9,14-16,18,29H,10-13H2,1H3,(H,30,31);1-8,13-14,16,19H,9-12H2,(H,30,31);2-9,14-16,18H,10-13H2,1H3,(H,29,30)
InChIKeyIWOFUAHPYLDDPT-UHFFFAOYSA-N
XLogP16.80
TPSA232.62 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001430.65
LogP ≤ 516.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 5-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzonitrile;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzonitrile;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 5-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzonitrile;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylbenzenesulfonamide (CID 158826841) is 5-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzonitrile;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 5-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzonitrile;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 5-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzonitrile;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.CS(=O)(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.N#Cc1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzonitrile;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylbenzenesulfonamide?
The InChIKey is IWOFUAHPYLDDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3S.C27H21FN4O.C27H24FN3O3S/c1-29-36(33,34)22-8-2-17(3-9-22)26-23-15-24-19(16-30-31-24)14-25(23)32(21-6-4-20(28)5-7-21)27(26)18-10-12-35-13-11-18;28-21-5-7-22(8-6-21)32-25-13-20-16-30-31-24(20)14-23(25)26(18-3-1-17(15-29)2-4-18)27(32)19-9-11-33-12-10-19;1-35(32,33)22-8-2-17(3-9-22)26-23-15-24-19(16-29-30-24)14-25(23)31(21-6-4-20(28)5-7-21)27(26)18-10-12-34-13-11-18/h2-9,14-16,18,29H,10-13H2,1H3,(H,30,31);1-8,13-14,16,19H,9-12H2,(H,30,31);2-9,14-16,18H,10-13H2,1H3,(H,29,30).
What are the key properties of 5-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzonitrile;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylbenzenesulfonamide?
5-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzonitrile;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylbenzenesulfonamide has a molecular weight of 1430.65 g/mol, XLogP of 16.80, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzonitrile;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 158826841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).