3-[2-[(1R)-6-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid

C24H22F2N2O2 — CID 147631969

IUPAC3-[2-[(1R)-6-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
SMILESCN1CCc2cc(-c3ccc(F)cc3F)ccc2[C@H]1CCc1cnccc1C(=O)O
InChIInChI=1S/C24H22F2N2O2/c1-28-11-9-16-12-15(19-6-4-18(25)13-22(19)26)2-5-20(16)23(28)7-3-17-14-27-10-8-21(17)24(29)30/h2,4-6,8,10,12-14,23H,3,7,9,11H2,1H3,(H,29,30)/t23-/m1/s1
InChIKeyGFWSPKQAQAVDDN-HSZRJFAPSA-N
MW408.45 g/mol
LogP4.89
Rot. Bonds5

About 3-[2-[(1R)-6-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(1R)-6-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 147631969) has the molecular formula C24H22F2N2O2 and a molecular weight of 408.45 g/mol. Its IUPAC name is 3-[2-[(1R)-6-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(1R)-6-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
PubChem CID147631969
Molecular FormulaC24H22F2N2O2
Molecular Weight408.45 g/mol
Exact Mass408.16
IUPAC Name3-[2-[(1R)-6-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
SMILESCN1CCc2cc(-c3ccc(F)cc3F)ccc2[C@H]1CCc1cnccc1C(=O)O
InChIInChI=1S/C24H22F2N2O2/c1-28-11-9-16-12-15(19-6-4-18(25)13-22(19)26)2-5-20(16)23(28)7-3-17-14-27-10-8-21(17)24(29)30/h2,4-6,8,10,12-14,23H,3,7,9,11H2,1H3,(H,29,30)/t23-/m1/s1
InChIKeyGFWSPKQAQAVDDN-HSZRJFAPSA-N
XLogP4.89
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-6-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[2-[(1R)-6-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (CID 147631969) is 3-[2-[(1R)-6-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[2-[(1R)-6-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[2-[(1R)-6-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is CN1CCc2cc(-c3ccc(F)cc3F)ccc2[C@H]1CCc1cnccc1C(=O)O.
What is the InChIKey of 3-[2-[(1R)-6-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
The InChIKey is GFWSPKQAQAVDDN-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H22F2N2O2/c1-28-11-9-16-12-15(19-6-4-18(25)13-22(19)26)2-5-20(16)23(28)7-3-17-14-27-10-8-21(17)24(29)30/h2,4-6,8,10,12-14,23H,3,7,9,11H2,1H3,(H,29,30)/t23-/m1/s1.
What are the key properties of 3-[2-[(1R)-6-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
3-[2-[(1R)-6-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 408.45 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R)-6-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 147631969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).