2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-4-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

C23H19ClFN3O5 — CID 66654455

IUPAC2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-4-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1[C@@H]1c2ccc(F)cc2CCN1C(=O)OCc1ccncn1
InChIInChI=1S/C23H19ClFN3O5/c24-15-1-4-20(32-12-21(29)30)19(10-15)22-18-3-2-16(25)9-14(18)6-8-28(22)23(31)33-11-17-5-7-26-13-27-17/h1-5,7,9-10,13,22H,6,8,11-12H2,(H,29,30)/t22-/m0/s1
InChIKeyJEZRMKPZCFNHPM-QFIPXVFZSA-N
MW471.87 g/mol
LogP4.02
Rot. Bonds6

About 2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-4-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-4-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66654455) has the molecular formula C23H19ClFN3O5 and a molecular weight of 471.87 g/mol. Its IUPAC name is 2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-4-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-4-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID66654455
Molecular FormulaC23H19ClFN3O5
Molecular Weight471.87 g/mol
Exact Mass471.10
IUPAC Name2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-4-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1[C@@H]1c2ccc(F)cc2CCN1C(=O)OCc1ccncn1
InChIInChI=1S/C23H19ClFN3O5/c24-15-1-4-20(32-12-21(29)30)19(10-15)22-18-3-2-16(25)9-14(18)6-8-28(22)23(31)33-11-17-5-7-26-13-27-17/h1-5,7,9-10,13,22H,6,8,11-12H2,(H,29,30)/t22-/m0/s1
InChIKeyJEZRMKPZCFNHPM-QFIPXVFZSA-N
XLogP4.02
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.87
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-4-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[2-[5-Chloro-2-(2-phenylethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidine;oxalic acid
CID 18986861
2-[4-[2-(3-Chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenoxy]acetic acid
CID 59354048
2-[4-chloro-2-[(1S)-6-fluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654111
2-[4-chloro-2-[2-[2-[(2,6-dimethyl-3-pyridinyl)oxy]acetyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654214
2-[4-chloro-2-[(1S)-5,6-difluoro-2-(pyrazin-2-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654246
2-[4-chloro-2-[(1S)-6-fluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654332
2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrazin-2-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654389
2-[4-chloro-2-[(1S)-5,6-difluoro-2-[2-(2-methylbenzimidazol-1-yl)ethoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654485
2-[4-chloro-2-[(1S)-5,6-difluoro-2-(pyrimidin-4-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654613
2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-5-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654712
2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654860
2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66655059

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-4-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-4-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66654455) is 2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-4-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-4-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-4-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1[C@@H]1c2ccc(F)cc2CCN1C(=O)OCc1ccncn1.
What is the InChIKey of 2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-4-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is JEZRMKPZCFNHPM-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H19ClFN3O5/c24-15-1-4-20(32-12-21(29)30)19(10-15)22-18-3-2-16(25)9-14(18)6-8-28(22)23(31)33-11-17-5-7-26-13-27-17/h1-5,7,9-10,13,22H,6,8,11-12H2,(H,29,30)/t22-/m0/s1.
What are the key properties of 2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-4-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-4-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 471.87 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-4-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66654455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).