3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methylsulfonylphenyl)ethenyl]phenyl]prop-2-enoic acid

C29H24F2N2O4S — CID 78168239

IUPAC3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methylsulfonylphenyl)ethenyl]phenyl]prop-2-enoic acid
SMILESCS(=O)(=O)c1ccc(C(=C(c2ccc(C=CC(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CCC2)c(F)c1
InChIInChI=1S/C29H24F2N2O4S/c1-38(36,37)21-11-12-22(24(30)16-21)28(18-3-2-4-18)27(19-8-5-17(6-9-19)7-14-26(34)35)20-10-13-25-23(15-20)29(31)33-32-25/h5-16,18H,2-4H2,1H3,(H,32,33)(H,34,35)
InChIKeyHAGLWGFRXZGLNL-UHFFFAOYSA-N
MW534.58 g/mol
LogP6.10
Rot. Bonds7

About 3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methylsulfonylphenyl)ethenyl]phenyl]prop-2-enoic acid

3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methylsulfonylphenyl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 78168239) has the molecular formula C29H24F2N2O4S and a molecular weight of 534.58 g/mol. Its IUPAC name is 3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methylsulfonylphenyl)ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methylsulfonylphenyl)ethenyl]phenyl]prop-2-enoic acid
PubChem CID78168239
Molecular FormulaC29H24F2N2O4S
Molecular Weight534.58 g/mol
Exact Mass534.14
IUPAC Name3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methylsulfonylphenyl)ethenyl]phenyl]prop-2-enoic acid
SMILESCS(=O)(=O)c1ccc(C(=C(c2ccc(C=CC(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CCC2)c(F)c1
InChIInChI=1S/C29H24F2N2O4S/c1-38(36,37)21-11-12-22(24(30)16-21)28(18-3-2-4-18)27(19-8-5-17(6-9-19)7-14-26(34)35)20-10-13-25-23(15-20)29(31)33-32-25/h5-16,18H,2-4H2,1H3,(H,32,33)(H,34,35)
InChIKeyHAGLWGFRXZGLNL-UHFFFAOYSA-N
XLogP6.10
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methylsulfonylphenyl)ethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methylsulfonylphenyl)ethenyl]phenyl]prop-2-enoic acid (CID 78168239) is 3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methylsulfonylphenyl)ethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methylsulfonylphenyl)ethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methylsulfonylphenyl)ethenyl]phenyl]prop-2-enoic acid is CS(=O)(=O)c1ccc(C(=C(c2ccc(C=CC(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CCC2)c(F)c1.
What is the InChIKey of 3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methylsulfonylphenyl)ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is HAGLWGFRXZGLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N2O4S/c1-38(36,37)21-11-12-22(24(30)16-21)28(18-3-2-4-18)27(19-8-5-17(6-9-19)7-14-26(34)35)20-10-13-25-23(15-20)29(31)33-32-25/h5-16,18H,2-4H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methylsulfonylphenyl)ethenyl]phenyl]prop-2-enoic acid?
3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methylsulfonylphenyl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 534.58 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methylsulfonylphenyl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 78168239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).