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

C24H23ClFN3O5 — CID 66654309

IUPAC2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCc1cc(COC(=O)N2CCc3cc(F)ccc3[C@H]2c2cc(Cl)ccc2OCC(=O)O)n(C)n1
InChIInChI=1S/C24H23ClFN3O5/c1-14-9-18(28(2)27-14)12-34-24(32)29-8-7-15-10-17(26)4-5-19(15)23(29)20-11-16(25)3-6-21(20)33-13-22(30)31/h3-6,9-11,23H,7-8,12-13H2,1-2H3,(H,30,31)/t23-/m0/s1
InChIKeyUXDLXIFUCCMCLP-QHCPKHFHSA-N
MW487.92 g/mol
LogP4.27
Rot. Bonds6

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

2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66654309) has the molecular formula C24H23ClFN3O5 and a molecular weight of 487.92 g/mol. Its IUPAC name is 2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID66654309
Molecular FormulaC24H23ClFN3O5
Molecular Weight487.92 g/mol
Exact Mass487.13
IUPAC Name2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCc1cc(COC(=O)N2CCc3cc(F)ccc3[C@H]2c2cc(Cl)ccc2OCC(=O)O)n(C)n1
InChIInChI=1S/C24H23ClFN3O5/c1-14-9-18(28(2)27-14)12-34-24(32)29-8-7-15-10-17(26)4-5-19(15)23(29)20-11-16(25)3-6-21(20)33-13-22(30)31/h3-6,9-11,23H,7-8,12-13H2,1-2H3,(H,30,31)/t23-/m0/s1
InChIKeyUXDLXIFUCCMCLP-QHCPKHFHSA-N
XLogP4.27
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66654309) is 2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is Cc1cc(COC(=O)N2CCc3cc(F)ccc3[C@H]2c2cc(Cl)ccc2OCC(=O)O)n(C)n1.
What is the InChIKey of 2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is UXDLXIFUCCMCLP-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H23ClFN3O5/c1-14-9-18(28(2)27-14)12-34-24(32)29-8-7-15-10-17(26)4-5-19(15)23(29)20-11-16(25)3-6-21(20)33-13-22(30)31/h3-6,9-11,23H,7-8,12-13H2,1-2H3,(H,30,31)/t23-/m0/s1.
What are the key properties of 2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 487.92 g/mol, XLogP of 4.27, 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)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66654309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).