3-[2-[(1R)-5-(4-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-isoindol-1-yl]ethyl]pyridine-4-carboxylic acid

C24H23FN2O3 — CID 162059300

IUPAC3-[2-[(1R)-5-(4-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-isoindol-1-yl]ethyl]pyridine-4-carboxylic acid
SMILESCCOc1ccc(-c2ccc3c(c2)CN[C@@H]3CCc2cnccc2C(=O)O)c(F)c1
InChIInChI=1S/C24H23FN2O3/c1-2-30-18-5-7-19(22(25)12-18)15-3-6-20-17(11-15)14-27-23(20)8-4-16-13-26-10-9-21(16)24(28)29/h3,5-7,9-13,23,27H,2,4,8,14H2,1H3,(H,28,29)/t23-/m1/s1
InChIKeyZJASUQLMPBQJAR-HSZRJFAPSA-N
MW406.46 g/mol
LogP4.76
Rot. Bonds7

About 3-[2-[(1R)-5-(4-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-isoindol-1-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(1R)-5-(4-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-isoindol-1-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 162059300) has the molecular formula C24H23FN2O3 and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-[2-[(1R)-5-(4-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-isoindol-1-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(1R)-5-(4-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-isoindol-1-yl]ethyl]pyridine-4-carboxylic acid
PubChem CID162059300
Molecular FormulaC24H23FN2O3
Molecular Weight406.46 g/mol
Exact Mass406.17
IUPAC Name3-[2-[(1R)-5-(4-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-isoindol-1-yl]ethyl]pyridine-4-carboxylic acid
SMILESCCOc1ccc(-c2ccc3c(c2)CN[C@@H]3CCc2cnccc2C(=O)O)c(F)c1
InChIInChI=1S/C24H23FN2O3/c1-2-30-18-5-7-19(22(25)12-18)15-3-6-20-17(11-15)14-27-23(20)8-4-16-13-26-10-9-21(16)24(28)29/h3,5-7,9-13,23,27H,2,4,8,14H2,1H3,(H,28,29)/t23-/m1/s1
InChIKeyZJASUQLMPBQJAR-HSZRJFAPSA-N
XLogP4.76
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-5-(4-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-isoindol-1-yl]ethyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[2-[(1R)-5-(4-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-isoindol-1-yl]ethyl]pyridine-4-carboxylic acid (CID 162059300) is 3-[2-[(1R)-5-(4-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-isoindol-1-yl]ethyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[2-[(1R)-5-(4-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-isoindol-1-yl]ethyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[2-[(1R)-5-(4-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-isoindol-1-yl]ethyl]pyridine-4-carboxylic acid is CCOc1ccc(-c2ccc3c(c2)CN[C@@H]3CCc2cnccc2C(=O)O)c(F)c1.
What is the InChIKey of 3-[2-[(1R)-5-(4-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-isoindol-1-yl]ethyl]pyridine-4-carboxylic acid?
The InChIKey is ZJASUQLMPBQJAR-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H23FN2O3/c1-2-30-18-5-7-19(22(25)12-18)15-3-6-20-17(11-15)14-27-23(20)8-4-16-13-26-10-9-21(16)24(28)29/h3,5-7,9-13,23,27H,2,4,8,14H2,1H3,(H,28,29)/t23-/m1/s1.
What are the key properties of 3-[2-[(1R)-5-(4-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-isoindol-1-yl]ethyl]pyridine-4-carboxylic acid?
3-[2-[(1R)-5-(4-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-isoindol-1-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 406.46 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R)-5-(4-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-isoindol-1-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 162059300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).