3-[2-[(1R)-2-(cyclopropylmethyl)-5-(2-fluorophenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid

C26H25FN2O2 — CID 147810949

IUPAC3-[2-[(1R)-2-(cyclopropylmethyl)-5-(2-fluorophenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1CC[C@@H]1c2ccc(-c3ccccc3F)cc2CN1CC1CC1
InChIInChI=1S/C26H25FN2O2/c27-24-4-2-1-3-21(24)18-7-9-22-20(13-18)16-29(15-17-5-6-17)25(22)10-8-19-14-28-12-11-23(19)26(30)31/h1-4,7,9,11-14,17,25H,5-6,8,10,15-16H2,(H,30,31)/t25-/m1/s1
InChIKeyHNJBRBAKZOYJED-RUZDIDTESA-N
MW416.50 g/mol
LogP5.49
Rot. Bonds7

About 3-[2-[(1R)-2-(cyclopropylmethyl)-5-(2-fluorophenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(1R)-2-(cyclopropylmethyl)-5-(2-fluorophenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 147810949) has the molecular formula C26H25FN2O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is 3-[2-[(1R)-2-(cyclopropylmethyl)-5-(2-fluorophenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(1R)-2-(cyclopropylmethyl)-5-(2-fluorophenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid
PubChem CID147810949
Molecular FormulaC26H25FN2O2
Molecular Weight416.50 g/mol
Exact Mass416.19
IUPAC Name3-[2-[(1R)-2-(cyclopropylmethyl)-5-(2-fluorophenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1CC[C@@H]1c2ccc(-c3ccccc3F)cc2CN1CC1CC1
InChIInChI=1S/C26H25FN2O2/c27-24-4-2-1-3-21(24)18-7-9-22-20(13-18)16-29(15-17-5-6-17)25(22)10-8-19-14-28-12-11-23(19)26(30)31/h1-4,7,9,11-14,17,25H,5-6,8,10,15-16H2,(H,30,31)/t25-/m1/s1
InChIKeyHNJBRBAKZOYJED-RUZDIDTESA-N
XLogP5.49
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-[(1R)-2-(cyclopropylmethyl)-5-(2-fluorophenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-2-(cyclopropylmethyl)-5-(2-fluorophenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[2-[(1R)-2-(cyclopropylmethyl)-5-(2-fluorophenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid (CID 147810949) is 3-[2-[(1R)-2-(cyclopropylmethyl)-5-(2-fluorophenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[2-[(1R)-2-(cyclopropylmethyl)-5-(2-fluorophenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[2-[(1R)-2-(cyclopropylmethyl)-5-(2-fluorophenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid is O=C(O)c1ccncc1CC[C@@H]1c2ccc(-c3ccccc3F)cc2CN1CC1CC1.
What is the InChIKey of 3-[2-[(1R)-2-(cyclopropylmethyl)-5-(2-fluorophenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid?
The InChIKey is HNJBRBAKZOYJED-RUZDIDTESA-N. The full InChI is InChI=1S/C26H25FN2O2/c27-24-4-2-1-3-21(24)18-7-9-22-20(13-18)16-29(15-17-5-6-17)25(22)10-8-19-14-28-12-11-23(19)26(30)31/h1-4,7,9,11-14,17,25H,5-6,8,10,15-16H2,(H,30,31)/t25-/m1/s1.
What are the key properties of 3-[2-[(1R)-2-(cyclopropylmethyl)-5-(2-fluorophenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid?
3-[2-[(1R)-2-(cyclopropylmethyl)-5-(2-fluorophenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 416.50 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R)-2-(cyclopropylmethyl)-5-(2-fluorophenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 147810949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).