2-[3-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid

C24H24FN3O5 — CID 71611840

IUPAC2-[3-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCc1ccnn1C)CC2
InChIInChI=1S/C24H24FN3O5/c1-27-16(7-9-26-27)14-33-24(31)28-10-8-18-20(13-28)17(4-5-21(18)25)19-11-15(12-23(29)30)3-6-22(19)32-2/h3-7,9,11H,8,10,12-14H2,1-2H3,(H,29,30)
InChIKeyCSQFIOPGIXUSIC-UHFFFAOYSA-N
MW453.47 g/mol
LogP3.56
Rot. Bonds6

About 2-[3-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid

2-[3-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (PubChem CID 71611840) has the molecular formula C24H24FN3O5 and a molecular weight of 453.47 g/mol. Its IUPAC name is 2-[3-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
PubChem CID71611840
Molecular FormulaC24H24FN3O5
Molecular Weight453.47 g/mol
Exact Mass453.17
IUPAC Name2-[3-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCc1ccnn1C)CC2
InChIInChI=1S/C24H24FN3O5/c1-27-16(7-9-26-27)14-33-24(31)28-10-8-18-20(13-28)17(4-5-21(18)25)19-11-15(12-23(29)30)3-6-22(19)32-2/h3-7,9,11H,8,10,12-14H2,1-2H3,(H,29,30)
InChIKeyCSQFIOPGIXUSIC-UHFFFAOYSA-N
XLogP3.56
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (CID 71611840) is 2-[3-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCc1ccnn1C)CC2.
What is the InChIKey of 2-[3-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The InChIKey is CSQFIOPGIXUSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O5/c1-27-16(7-9-26-27)14-33-24(31)28-10-8-18-20(13-28)17(4-5-21(18)25)19-11-15(12-23(29)30)3-6-22(19)32-2/h3-7,9,11H,8,10,12-14H2,1-2H3,(H,29,30).
What are the key properties of 2-[3-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
2-[3-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid has a molecular weight of 453.47 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 71611840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).