2-[4-fluoro-2-[2-[2-[(1-methylpyrazol-3-yl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

C24H24FN3O5 — CID 56597155

IUPAC2-[4-fluoro-2-[2-[2-[(1-methylpyrazol-3-yl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCn1ccc(COCC(=O)N2CCc3ccccc3C2c2cc(F)ccc2OCC(=O)O)n1
InChIInChI=1S/C24H24FN3O5/c1-27-10-9-18(26-27)13-32-14-22(29)28-11-8-16-4-2-3-5-19(16)24(28)20-12-17(25)6-7-21(20)33-15-23(30)31/h2-7,9-10,12,24H,8,11,13-15H2,1H3,(H,30,31)
InChIKeyBZZKUNCPVPGWAX-UHFFFAOYSA-N
MW453.47 g/mol
LogP2.71
Rot. Bonds8

About 2-[4-fluoro-2-[2-[2-[(1-methylpyrazol-3-yl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

2-[4-fluoro-2-[2-[2-[(1-methylpyrazol-3-yl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 56597155) has the molecular formula C24H24FN3O5 and a molecular weight of 453.47 g/mol. Its IUPAC name is 2-[4-fluoro-2-[2-[2-[(1-methylpyrazol-3-yl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-fluoro-2-[2-[2-[(1-methylpyrazol-3-yl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID56597155
Molecular FormulaC24H24FN3O5
Molecular Weight453.47 g/mol
Exact Mass453.17
IUPAC Name2-[4-fluoro-2-[2-[2-[(1-methylpyrazol-3-yl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCn1ccc(COCC(=O)N2CCc3ccccc3C2c2cc(F)ccc2OCC(=O)O)n1
InChIInChI=1S/C24H24FN3O5/c1-27-10-9-18(26-27)13-32-14-22(29)28-11-8-16-4-2-3-5-19(16)24(28)20-12-17(25)6-7-21(20)33-15-23(30)31/h2-7,9-10,12,24H,8,11,13-15H2,1H3,(H,30,31)
InChIKeyBZZKUNCPVPGWAX-UHFFFAOYSA-N
XLogP2.71
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-[2-[2-[(1-methylpyrazol-3-yl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-fluoro-2-[2-[2-[(1-methylpyrazol-3-yl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 56597155) is 2-[4-fluoro-2-[2-[2-[(1-methylpyrazol-3-yl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-fluoro-2-[2-[2-[(1-methylpyrazol-3-yl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-fluoro-2-[2-[2-[(1-methylpyrazol-3-yl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is Cn1ccc(COCC(=O)N2CCc3ccccc3C2c2cc(F)ccc2OCC(=O)O)n1.
What is the InChIKey of 2-[4-fluoro-2-[2-[2-[(1-methylpyrazol-3-yl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is BZZKUNCPVPGWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O5/c1-27-10-9-18(26-27)13-32-14-22(29)28-11-8-16-4-2-3-5-19(16)24(28)20-12-17(25)6-7-21(20)33-15-23(30)31/h2-7,9-10,12,24H,8,11,13-15H2,1H3,(H,30,31).
What are the key properties of 2-[4-fluoro-2-[2-[2-[(1-methylpyrazol-3-yl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-fluoro-2-[2-[2-[(1-methylpyrazol-3-yl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 453.47 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-[2-[2-[(1-methylpyrazol-3-yl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 56597155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).