4-[5-(4-fluorophenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-7-(5-methylsulfonyl-2-pyridinyl)-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]benzenesulfonamide

C80H70F3N11O9S2 — CID 157424844

IUPAC4-[5-(4-fluorophenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-7-(5-methylsulfonyl-2-pyridinyl)-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]benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)nc1.Cc1[nH]nc2cc3c(-c4ccc(C(=O)O)cc4)c(C4CCOCC4)n(-c4ccc(F)cc4)c3cc12.NS(=O)(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C28H24FN3O3.2C26H23FN4O3S/c1-16-22-15-25-23(14-24(22)31-30-16)26(17-2-4-19(5-3-17)28(33)34)27(18-10-12-35-13-11-18)32(25)21-8-6-20(29)7-9-21;27-19-3-5-20(6-4-19)31-24-13-18-15-29-30-23(18)14-22(24)25(26(31)17-9-11-34-12-10-17)16-1-7-21(8-2-16)35(28,32)33;1-35(32,33)20-6-7-22(28-15-20)25-21-13-23-17(14-29-30-23)12-24(21)31(19-4-2-18(27)3-5-19)26(25)16-8-10-34-11-9-16/h2-9,14-15,18H,10-13H2,1H3,(H,30,31)(H,33,34);1-8,13-15,17H,9-12H2,(H,29,30)(H2,28,32,33);2-7,12-16H,8-11H2,1H3,(H,29,30)
InChIKeyBPVLNIRAKIGBPT-UHFFFAOYSA-N
MW1450.64 g/mol
LogP16.07
Rot. Bonds12

About 4-[5-(4-fluorophenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-7-(5-methylsulfonyl-2-pyridinyl)-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]benzenesulfonamide

4-[5-(4-fluorophenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-7-(5-methylsulfonyl-2-pyridinyl)-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]benzenesulfonamide (PubChem CID 157424844) has the molecular formula C80H70F3N11O9S2 and a molecular weight of 1450.64 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-7-(5-methylsulfonyl-2-pyridinyl)-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]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-7-(5-methylsulfonyl-2-pyridinyl)-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]benzenesulfonamide
PubChem CID157424844
Molecular FormulaC80H70F3N11O9S2
Molecular Weight1450.64 g/mol
Exact Mass1449.48
IUPAC Name4-[5-(4-fluorophenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-7-(5-methylsulfonyl-2-pyridinyl)-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]benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)nc1.Cc1[nH]nc2cc3c(-c4ccc(C(=O)O)cc4)c(C4CCOCC4)n(-c4ccc(F)cc4)c3cc12.NS(=O)(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C28H24FN3O3.2C26H23FN4O3S/c1-16-22-15-25-23(14-24(22)31-30-16)26(17-2-4-19(5-3-17)28(33)34)27(18-10-12-35-13-11-18)32(25)21-8-6-20(29)7-9-21;27-19-3-5-20(6-4-19)31-24-13-18-15-29-30-23(18)14-22(24)25(26(31)17-9-11-34-12-10-17)16-1-7-21(8-2-16)35(28,32)33;1-35(32,33)20-6-7-22(28-15-20)25-21-13-23-17(14-29-30-23)12-24(21)31(19-4-2-18(27)3-5-19)26(25)16-8-10-34-11-9-16/h2-9,14-15,18H,10-13H2,1H3,(H,30,31)(H,33,34);1-8,13-15,17H,9-12H2,(H,29,30)(H2,28,32,33);2-7,12-16H,8-11H2,1H3,(H,29,30)
InChIKeyBPVLNIRAKIGBPT-UHFFFAOYSA-N
XLogP16.07
TPSA273.01 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001450.64
LogP ≤ 516.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 4-[5-(4-fluorophenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-7-(5-methylsulfonyl-2-pyridinyl)-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]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-7-(5-methylsulfonyl-2-pyridinyl)-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]benzenesulfonamide?
The IUPAC name of 4-[5-(4-fluorophenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-7-(5-methylsulfonyl-2-pyridinyl)-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]benzenesulfonamide (CID 157424844) is 4-[5-(4-fluorophenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-7-(5-methylsulfonyl-2-pyridinyl)-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]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-7-(5-methylsulfonyl-2-pyridinyl)-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]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-fluorophenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-7-(5-methylsulfonyl-2-pyridinyl)-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]benzenesulfonamide is CS(=O)(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)nc1.Cc1[nH]nc2cc3c(-c4ccc(C(=O)O)cc4)c(C4CCOCC4)n(-c4ccc(F)cc4)c3cc12.NS(=O)(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-7-(5-methylsulfonyl-2-pyridinyl)-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]benzenesulfonamide?
The InChIKey is BPVLNIRAKIGBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O3.2C26H23FN4O3S/c1-16-22-15-25-23(14-24(22)31-30-16)26(17-2-4-19(5-3-17)28(33)34)27(18-10-12-35-13-11-18)32(25)21-8-6-20(29)7-9-21;27-19-3-5-20(6-4-19)31-24-13-18-15-29-30-23(18)14-22(24)25(26(31)17-9-11-34-12-10-17)16-1-7-21(8-2-16)35(28,32)33;1-35(32,33)20-6-7-22(28-15-20)25-21-13-23-17(14-29-30-23)12-24(21)31(19-4-2-18(27)3-5-19)26(25)16-8-10-34-11-9-16/h2-9,14-15,18H,10-13H2,1H3,(H,30,31)(H,33,34);1-8,13-15,17H,9-12H2,(H,29,30)(H2,28,32,33);2-7,12-16H,8-11H2,1H3,(H,29,30).
What are the key properties of 4-[5-(4-fluorophenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-7-(5-methylsulfonyl-2-pyridinyl)-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]benzenesulfonamide?
4-[5-(4-fluorophenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-7-(5-methylsulfonyl-2-pyridinyl)-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]benzenesulfonamide has a molecular weight of 1450.64 g/mol, XLogP of 16.07, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-7-(5-methylsulfonyl-2-pyridinyl)-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]benzenesulfonamide is sourced from PubChem (CID 157424844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).