2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

C23H20ClF2N3O5 — CID 66653785

IUPAC2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCc1cnn(COC(=O)N2CCc3c(ccc(F)c3F)[C@H]2c2cc(Cl)ccc2OCC(=O)O)c1
InChIInChI=1S/C23H20ClF2N3O5/c1-13-9-27-28(10-13)12-34-23(32)29-7-6-15-16(3-4-18(25)21(15)26)22(29)17-8-14(24)2-5-19(17)33-11-20(30)31/h2-5,8-10,22H,6-7,11-12H2,1H3,(H,30,31)/t22-/m0/s1
InChIKeyRDYJAZVYJKNAGT-QFIPXVFZSA-N
MW491.88 g/mol
LogP4.33
Rot. Bonds6

About 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66653785) has the molecular formula C23H20ClF2N3O5 and a molecular weight of 491.88 g/mol. Its IUPAC name is 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID66653785
Molecular FormulaC23H20ClF2N3O5
Molecular Weight491.88 g/mol
Exact Mass491.11
IUPAC Name2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCc1cnn(COC(=O)N2CCc3c(ccc(F)c3F)[C@H]2c2cc(Cl)ccc2OCC(=O)O)c1
InChIInChI=1S/C23H20ClF2N3O5/c1-13-9-27-28(10-13)12-34-23(32)29-7-6-15-16(3-4-18(25)21(15)26)22(29)17-8-14(24)2-5-19(17)33-11-20(30)31/h2-5,8-10,22H,6-7,11-12H2,1H3,(H,30,31)/t22-/m0/s1
InChIKeyRDYJAZVYJKNAGT-QFIPXVFZSA-N
XLogP4.33
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.88
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-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

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66653785) is 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is Cc1cnn(COC(=O)N2CCc3c(ccc(F)c3F)[C@H]2c2cc(Cl)ccc2OCC(=O)O)c1.
What is the InChIKey of 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is RDYJAZVYJKNAGT-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20ClF2N3O5/c1-13-9-27-28(10-13)12-34-23(32)29-7-6-15-16(3-4-18(25)21(15)26)22(29)17-8-14(24)2-5-19(17)33-11-20(30)31/h2-5,8-10,22H,6-7,11-12H2,1H3,(H,30,31)/t22-/m0/s1.
What are the key properties of 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 491.88 g/mol, XLogP of 4.33, 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)-5,6-difluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66653785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).