4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-3-methyl-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(6-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide

C81H76F3N11O8S — CID 159923126

IUPAC4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-3-methyl-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(6-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)O)cc2)c2cc3n[nH]c(C)c3cc2n1-c1ccc(F)cc1.COCC(C)(C)c1c(-c2ccc(C(N)=O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.COCC(C)(C)c1c(-c2ccc(S(C)(=O)=O)nc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C28H26FN3O3.C27H25FN4O2.C26H25FN4O3S/c1-16-21-14-24-22(13-23(21)31-30-16)25(17-5-7-18(8-6-17)27(33)34)26(28(2,3)15-35-4)32(24)20-11-9-19(29)10-12-20;1-27(2,15-34-3)25-24(16-4-6-17(7-5-16)26(29)33)21-13-22-18(14-30-31-22)12-23(21)32(25)20-10-8-19(28)9-11-20;1-26(2,15-34-3)25-24(16-5-10-23(28-13-16)35(4,32)33)20-12-21-17(14-29-30-21)11-22(20)31(25)19-8-6-18(27)7-9-19/h5-14H,15H2,1-4H3,(H,30,31)(H,33,34);4-14H,15H2,1-3H3,(H2,29,33)(H,30,31);5-14H,15H2,1-4H3,(H,29,30)
InChIKeyNYQZGBHZNHPAQP-UHFFFAOYSA-N
MW1420.63 g/mol
LogP16.61
Rot. Bonds18

About 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-3-methyl-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(6-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide

4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-3-methyl-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(6-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide (PubChem CID 159923126) has the molecular formula C81H76F3N11O8S and a molecular weight of 1420.63 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-3-methyl-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(6-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-3-methyl-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(6-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide
PubChem CID159923126
Molecular FormulaC81H76F3N11O8S
Molecular Weight1420.63 g/mol
Exact Mass1419.56
IUPAC Name4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-3-methyl-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(6-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)O)cc2)c2cc3n[nH]c(C)c3cc2n1-c1ccc(F)cc1.COCC(C)(C)c1c(-c2ccc(C(N)=O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.COCC(C)(C)c1c(-c2ccc(S(C)(=O)=O)nc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C28H26FN3O3.C27H25FN4O2.C26H25FN4O3S/c1-16-21-14-24-22(13-23(21)31-30-16)25(17-5-7-18(8-6-17)27(33)34)26(28(2,3)15-35-4)32(24)20-11-9-19(29)10-12-20;1-27(2,15-34-3)25-24(16-4-6-17(7-5-16)26(29)33)21-13-22-18(14-30-31-22)12-23(21)32(25)20-10-8-19(28)9-11-20;1-26(2,15-34-3)25-24(16-5-10-23(28-13-16)35(4,32)33)20-12-21-17(14-29-30-21)11-22(20)31(25)19-8-6-18(27)7-9-19/h5-14H,15H2,1-4H3,(H,30,31)(H,33,34);4-14H,15H2,1-3H3,(H2,29,33)(H,30,31);5-14H,15H2,1-4H3,(H,29,30)
InChIKeyNYQZGBHZNHPAQP-UHFFFAOYSA-N
XLogP16.61
TPSA255.94 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001420.63
LogP ≤ 516.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-3-methyl-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(6-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide with MolForge

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Related Compounds

4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155284982
methyl 4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate
CID 155318223
N-[1-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]indol-5-yl]acetamide;N-[1-[[4-(methylsulfonylmethyl)phenyl]methyl]indol-5-yl]acetamide;N-[1-[[4-(5-oxopyrrolidin-2-yl)phenyl]methyl]indol-5-yl]acetamide;N-[1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]indol-5-yl]acetamide;N-[1-[[4-(trifluoromethoxymethyl)phenyl]methyl]indol-5-yl]acetamide
CID 159869396
4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 160883531
sodium;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;dononaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-pentatetracontayne;4-[1-(4-fluorophenyl)-2-(trifluoromethyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate;methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(trifluoromethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate;tetranonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93-heptatetracontayne;trifluoromethanesulfonate;hydroxide
CID 161358535
2-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid
CID 157201183
4-[6-(1-cyano-2-methylpropan-2-yl)-5-(cyclohexylmethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-cyclohexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile
CID 157216919
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
5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylpropyl)benzamide
CID 157442477
4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoic acid;4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid
CID 157492274
2-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-6-yl]-2-methylpropan-1-ol;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide;4-[5-(4-fluorophenyl)-6-(2-methyl-1-methylsulfonylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 157739339
5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-f]indazole;2-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyrazol-1-yl]ethanol;2-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyrazol-1-yl]-2-methylpropanoic acid
CID 158008540

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-3-methyl-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(6-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-3-methyl-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(6-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide (CID 159923126) is 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-3-methyl-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(6-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-3-methyl-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(6-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-3-methyl-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(6-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide is COCC(C)(C)c1c(-c2ccc(C(=O)O)cc2)c2cc3n[nH]c(C)c3cc2n1-c1ccc(F)cc1.COCC(C)(C)c1c(-c2ccc(C(N)=O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.COCC(C)(C)c1c(-c2ccc(S(C)(=O)=O)nc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-3-methyl-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(6-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide?
The InChIKey is NYQZGBHZNHPAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O3.C27H25FN4O2.C26H25FN4O3S/c1-16-21-14-24-22(13-23(21)31-30-16)25(17-5-7-18(8-6-17)27(33)34)26(28(2,3)15-35-4)32(24)20-11-9-19(29)10-12-20;1-27(2,15-34-3)25-24(16-4-6-17(7-5-16)26(29)33)21-13-22-18(14-30-31-22)12-23(21)32(25)20-10-8-19(28)9-11-20;1-26(2,15-34-3)25-24(16-5-10-23(28-13-16)35(4,32)33)20-12-21-17(14-29-30-21)11-22(20)31(25)19-8-6-18(27)7-9-19/h5-14H,15H2,1-4H3,(H,30,31)(H,33,34);4-14H,15H2,1-3H3,(H2,29,33)(H,30,31);5-14H,15H2,1-4H3,(H,29,30).
What are the key properties of 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-3-methyl-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(6-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide?
4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-3-methyl-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(6-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide has a molecular weight of 1420.63 g/mol, XLogP of 16.61, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-3-methyl-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(6-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide is sourced from PubChem (CID 159923126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).