5-fluoro-2-[5-[1-(4-fluorophenyl)-5-methylindazol-6-yl]-3-oxopentyl]benzoic acid

C26H22F2N2O3 — CID 71452931

IUPAC5-fluoro-2-[5-[1-(4-fluorophenyl)-5-methylindazol-6-yl]-3-oxopentyl]benzoic acid
SMILESCc1cc2cnn(-c3ccc(F)cc3)c2cc1CCC(=O)CCc1ccc(F)cc1C(=O)O
InChIInChI=1S/C26H22F2N2O3/c1-16-12-19-15-29-30(22-8-6-20(27)7-9-22)25(19)13-18(16)4-11-23(31)10-3-17-2-5-21(28)14-24(17)26(32)33/h2,5-9,12-15H,3-4,10-11H2,1H3,(H,32,33)
InChIKeyDLUYVJPDWRVKQB-UHFFFAOYSA-N
MW448.47 g/mol
LogP5.44
Rot. Bonds8

About 5-fluoro-2-[5-[1-(4-fluorophenyl)-5-methylindazol-6-yl]-3-oxopentyl]benzoic acid

5-fluoro-2-[5-[1-(4-fluorophenyl)-5-methylindazol-6-yl]-3-oxopentyl]benzoic acid (PubChem CID 71452931) has the molecular formula C26H22F2N2O3 and a molecular weight of 448.47 g/mol. Its IUPAC name is 5-fluoro-2-[5-[1-(4-fluorophenyl)-5-methylindazol-6-yl]-3-oxopentyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[5-[1-(4-fluorophenyl)-5-methylindazol-6-yl]-3-oxopentyl]benzoic acid
PubChem CID71452931
Molecular FormulaC26H22F2N2O3
Molecular Weight448.47 g/mol
Exact Mass448.16
IUPAC Name5-fluoro-2-[5-[1-(4-fluorophenyl)-5-methylindazol-6-yl]-3-oxopentyl]benzoic acid
SMILESCc1cc2cnn(-c3ccc(F)cc3)c2cc1CCC(=O)CCc1ccc(F)cc1C(=O)O
InChIInChI=1S/C26H22F2N2O3/c1-16-12-19-15-29-30(22-8-6-20(27)7-9-22)25(19)13-18(16)4-11-23(31)10-3-17-2-5-21(28)14-24(17)26(32)33/h2,5-9,12-15H,3-4,10-11H2,1H3,(H,32,33)
InChIKeyDLUYVJPDWRVKQB-UHFFFAOYSA-N
XLogP5.44
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[5-[1-(4-fluorophenyl)-5-methylindazol-6-yl]-3-oxopentyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[5-[1-(4-fluorophenyl)-5-methylindazol-6-yl]-3-oxopentyl]benzoic acid (CID 71452931) is 5-fluoro-2-[5-[1-(4-fluorophenyl)-5-methylindazol-6-yl]-3-oxopentyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[5-[1-(4-fluorophenyl)-5-methylindazol-6-yl]-3-oxopentyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[5-[1-(4-fluorophenyl)-5-methylindazol-6-yl]-3-oxopentyl]benzoic acid is Cc1cc2cnn(-c3ccc(F)cc3)c2cc1CCC(=O)CCc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-[5-[1-(4-fluorophenyl)-5-methylindazol-6-yl]-3-oxopentyl]benzoic acid?
The InChIKey is DLUYVJPDWRVKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O3/c1-16-12-19-15-29-30(22-8-6-20(27)7-9-22)25(19)13-18(16)4-11-23(31)10-3-17-2-5-21(28)14-24(17)26(32)33/h2,5-9,12-15H,3-4,10-11H2,1H3,(H,32,33).
What are the key properties of 5-fluoro-2-[5-[1-(4-fluorophenyl)-5-methylindazol-6-yl]-3-oxopentyl]benzoic acid?
5-fluoro-2-[5-[1-(4-fluorophenyl)-5-methylindazol-6-yl]-3-oxopentyl]benzoic acid has a molecular weight of 448.47 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[5-[1-(4-fluorophenyl)-5-methylindazol-6-yl]-3-oxopentyl]benzoic acid is sourced from PubChem (CID 71452931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).