4-[5-(4-fluorophenyl)-6-(2-methyl-1-methylsulfonylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

C27H24FN3O4S — CID 155285136

IUPAC4-[5-(4-fluorophenyl)-6-(2-methyl-1-methylsulfonylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(C)(CS(C)(=O)=O)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C27H24FN3O4S/c1-27(2,15-36(3,34)35)25-24(16-4-6-17(7-5-16)26(32)33)21-13-22-18(14-29-30-22)12-23(21)31(25)20-10-8-19(28)9-11-20/h4-14H,15H2,1-3H3,(H,29,30)(H,32,33)
InChIKeyRLTYBNIRSMDOHK-UHFFFAOYSA-N
MW505.57 g/mol
LogP5.33
Rot. Bonds6

About 4-[5-(4-fluorophenyl)-6-(2-methyl-1-methylsulfonylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

4-[5-(4-fluorophenyl)-6-(2-methyl-1-methylsulfonylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155285136) has the molecular formula C27H24FN3O4S and a molecular weight of 505.57 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-(2-methyl-1-methylsulfonylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(2-methyl-1-methylsulfonylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155285136
Molecular FormulaC27H24FN3O4S
Molecular Weight505.57 g/mol
Exact Mass505.15
IUPAC Name4-[5-(4-fluorophenyl)-6-(2-methyl-1-methylsulfonylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(C)(CS(C)(=O)=O)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C27H24FN3O4S/c1-27(2,15-36(3,34)35)25-24(16-4-6-17(7-5-16)26(32)33)21-13-22-18(14-29-30-22)12-23(21)31(25)20-10-8-19(28)9-11-20/h4-14H,15H2,1-3H3,(H,29,30)(H,32,33)
InChIKeyRLTYBNIRSMDOHK-UHFFFAOYSA-N
XLogP5.33
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-(2-methyl-1-methylsulfonylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-(2-methyl-1-methylsulfonylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155285136) is 4-[5-(4-fluorophenyl)-6-(2-methyl-1-methylsulfonylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-(2-methyl-1-methylsulfonylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(2-methyl-1-methylsulfonylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is CC(C)(CS(C)(=O)=O)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-(2-methyl-1-methylsulfonylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is RLTYBNIRSMDOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4S/c1-27(2,15-36(3,34)35)25-24(16-4-6-17(7-5-16)26(32)33)21-13-22-18(14-29-30-22)12-23(21)31(25)20-10-8-19(28)9-11-20/h4-14H,15H2,1-3H3,(H,29,30)(H,32,33).
What are the key properties of 4-[5-(4-fluorophenyl)-6-(2-methyl-1-methylsulfonylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[5-(4-fluorophenyl)-6-(2-methyl-1-methylsulfonylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 505.57 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-6-(2-methyl-1-methylsulfonylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155285136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).