2-fluoro-3-[2-[1-(4-fluorophenyl)-2-methyl-4-(3-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid

C27H23F2NO4S — CID 68806268

IUPAC2-fluoro-3-[2-[1-(4-fluorophenyl)-2-methyl-4-(3-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid
SMILESCc1c(CCc2cccc(C(=O)O)c2F)c(-c2cccc(S(C)(=O)=O)c2)cn1-c1ccc(F)cc1
InChIInChI=1S/C27H23F2NO4S/c1-17-23(14-9-18-5-4-8-24(26(18)29)27(31)32)25(16-30(17)21-12-10-20(28)11-13-21)19-6-3-7-22(15-19)35(2,33)34/h3-8,10-13,15-16H,9,14H2,1-2H3,(H,31,32)
InChIKeyBYNMSCAJRQZFSP-UHFFFAOYSA-N
MW495.55 g/mol
LogP5.62
Rot. Bonds7

About 2-fluoro-3-[2-[1-(4-fluorophenyl)-2-methyl-4-(3-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid

2-fluoro-3-[2-[1-(4-fluorophenyl)-2-methyl-4-(3-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid (PubChem CID 68806268) has the molecular formula C27H23F2NO4S and a molecular weight of 495.55 g/mol. Its IUPAC name is 2-fluoro-3-[2-[1-(4-fluorophenyl)-2-methyl-4-(3-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-[2-[1-(4-fluorophenyl)-2-methyl-4-(3-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid
PubChem CID68806268
Molecular FormulaC27H23F2NO4S
Molecular Weight495.55 g/mol
Exact Mass495.13
IUPAC Name2-fluoro-3-[2-[1-(4-fluorophenyl)-2-methyl-4-(3-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid
SMILESCc1c(CCc2cccc(C(=O)O)c2F)c(-c2cccc(S(C)(=O)=O)c2)cn1-c1ccc(F)cc1
InChIInChI=1S/C27H23F2NO4S/c1-17-23(14-9-18-5-4-8-24(26(18)29)27(31)32)25(16-30(17)21-12-10-20(28)11-13-21)19-6-3-7-22(15-19)35(2,33)34/h3-8,10-13,15-16H,9,14H2,1-2H3,(H,31,32)
InChIKeyBYNMSCAJRQZFSP-UHFFFAOYSA-N
XLogP5.62
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[2-[1-(4-fluorophenyl)-2-methyl-4-(3-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid?
The IUPAC name of 2-fluoro-3-[2-[1-(4-fluorophenyl)-2-methyl-4-(3-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid (CID 68806268) is 2-fluoro-3-[2-[1-(4-fluorophenyl)-2-methyl-4-(3-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid.
What is the SMILES notation for 2-fluoro-3-[2-[1-(4-fluorophenyl)-2-methyl-4-(3-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid?
The canonical SMILES for 2-fluoro-3-[2-[1-(4-fluorophenyl)-2-methyl-4-(3-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid is Cc1c(CCc2cccc(C(=O)O)c2F)c(-c2cccc(S(C)(=O)=O)c2)cn1-c1ccc(F)cc1.
What is the InChIKey of 2-fluoro-3-[2-[1-(4-fluorophenyl)-2-methyl-4-(3-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid?
The InChIKey is BYNMSCAJRQZFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2NO4S/c1-17-23(14-9-18-5-4-8-24(26(18)29)27(31)32)25(16-30(17)21-12-10-20(28)11-13-21)19-6-3-7-22(15-19)35(2,33)34/h3-8,10-13,15-16H,9,14H2,1-2H3,(H,31,32).
What are the key properties of 2-fluoro-3-[2-[1-(4-fluorophenyl)-2-methyl-4-(3-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid?
2-fluoro-3-[2-[1-(4-fluorophenyl)-2-methyl-4-(3-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid has a molecular weight of 495.55 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[2-[1-(4-fluorophenyl)-2-methyl-4-(3-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid is sourced from PubChem (CID 68806268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).