2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid

C32H25F2N3O4S — CID 155285078

IUPAC2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCc1ccc(S(=O)(=O)n2ncc3cc4c(cc32)c(-c2ccc(C(=O)O)c(F)c2)c(C(C)C)n4-c2ccc(F)cc2)cc1
InChIInChI=1S/C32H25F2N3O4S/c1-18(2)31-30(20-6-13-25(32(38)39)27(34)14-20)26-16-28-21(15-29(26)36(31)23-9-7-22(33)8-10-23)17-35-37(28)42(40,41)24-11-4-19(3)5-12-24/h4-18H,1-3H3,(H,38,39)
InChIKeyBLFMSIYEUZZBSW-UHFFFAOYSA-N
MW585.63 g/mol
LogP7.29
Rot. Bonds6

About 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid

2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155285078) has the molecular formula C32H25F2N3O4S and a molecular weight of 585.63 g/mol. Its IUPAC name is 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155285078
Molecular FormulaC32H25F2N3O4S
Molecular Weight585.63 g/mol
Exact Mass585.15
IUPAC Name2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCc1ccc(S(=O)(=O)n2ncc3cc4c(cc32)c(-c2ccc(C(=O)O)c(F)c2)c(C(C)C)n4-c2ccc(F)cc2)cc1
InChIInChI=1S/C32H25F2N3O4S/c1-18(2)31-30(20-6-13-25(32(38)39)27(34)14-20)26-16-28-21(15-29(26)36(31)23-9-7-22(33)8-10-23)17-35-37(28)42(40,41)24-11-4-19(3)5-12-24/h4-18H,1-3H3,(H,38,39)
InChIKeyBLFMSIYEUZZBSW-UHFFFAOYSA-N
XLogP7.29
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.63
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[6-[1-(p-Tolylsulfonyl)indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 146000353
4-[[3-[4-[4-(Trifluoromethyl)phenyl]indol-1-yl]phenyl]sulfamoyl]benzoic acid
CID 68290619
3-Fluoro-5-[[6-(1-methylindol-6-yl)indazol-1-yl]methyl]benzoic acid
CID 145999003
3-Fluoro-5-[[6-(1-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 146000084
3-Fluoro-5-[[6-(2-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 155525776
4-(4-fluorophenyl)-2-[(E)-2-[1-(4-methylphenyl)sulfonylindol-6-yl]ethenyl]benzoic acid
CID 67337484
4-(4-Fluorophenyl)-2-[2-[1-(4-methylphenyl)sulfonylindol-6-yl]ethenyl]benzoic acid
CID 67337489
2-[2-(2-fluorophenyl)ethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]benzoic acid
CID 68152081
4-[[1-[3-(2-Methylpyrazol-3-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
CID 70662951
4-[[1-[4-(3,5-Dimethylpyrazol-1-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
CID 70663021
4-[[1-[3-(1-Methylpyrazol-3-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
CID 70663052
4-[6-Fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]benzoic acid
CID 139581562

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155285078) is 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid is Cc1ccc(S(=O)(=O)n2ncc3cc4c(cc32)c(-c2ccc(C(=O)O)c(F)c2)c(C(C)C)n4-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is BLFMSIYEUZZBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F2N3O4S/c1-18(2)31-30(20-6-13-25(32(38)39)27(34)14-20)26-16-28-21(15-29(26)36(31)23-9-7-22(33)8-10-23)17-35-37(28)42(40,41)24-11-4-19(3)5-12-24/h4-18H,1-3H3,(H,38,39).
What are the key properties of 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid?
2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 585.63 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155285078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).