1-[6-[2-[2-[8-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]ethoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid

C34H37FN4O5 — CID 174245822

About 1-[6-[2-[2-[8-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]ethoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid

1-[6-[2-[2-[8-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]ethoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid (PubChem CID 174245822) has the molecular formula C34H37FN4O5 and a molecular weight of 600.69 g/mol. Its IUPAC name is 1-[6-[2-[2-[8-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]ethoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[2-[2-[8-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]ethoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid
• PubChem CID: 174245822
• Molecular Formula: C34H37FN4O5
• Molecular Weight: 600.69 g/mol
• Exact Mass: 600.27
• IUPAC Name: 1-[6-[2-[2-[8-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]ethoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid
• SMILES: COc1c(C(=O)O)cnn1-c1cccc(-c2cccc(C)c2OCCc2cc(F)c3c(c2)CCN(C[C@H]2CCCCO2)C3)n1
• InChI: InChI=1S/C34H37FN4O5/c1-22-7-5-9-26(30-10-6-11-31(37-30)39-33(42-2)27(19-36-39)34(40)41)32(22)44-16-13-23-17-24-12-14-38(21-28(24)29(35)18-23)20-25-8-3-4-15-43-25/h5-7,9-11,17-19,25H,3-4,8,12-16,20-21H2,1-2H3,(H,40,41)/t25-/m1/s1
• InChIKey: IZCQXWSREBYTBQ-RUZDIDTESA-N
• XLogP: 5.64
• TPSA: 98.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.69
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[2-[8-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]ethoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid?

The IUPAC name of 1-[6-[2-[2-[8-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]ethoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid (CID 174245822) is 1-[6-[2-[2-[8-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]ethoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[6-[2-[2-[8-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]ethoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid?

The canonical SMILES for 1-[6-[2-[2-[8-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]ethoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid is COc1c(C(=O)O)cnn1-c1cccc(-c2cccc(C)c2OCCc2cc(F)c3c(c2)CCN(C[C@H]2CCCCO2)C3)n1.

What is the InChIKey of 1-[6-[2-[2-[8-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]ethoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid?

The InChIKey is IZCQXWSREBYTBQ-RUZDIDTESA-N. The full InChI is InChI=1S/C34H37FN4O5/c1-22-7-5-9-26(30-10-6-11-31(37-30)39-33(42-2)27(19-36-39)34(40)41)32(22)44-16-13-23-17-24-12-14-38(21-28(24)29(35)18-23)20-25-8-3-4-15-43-25/h5-7,9-11,17-19,25H,3-4,8,12-16,20-21H2,1-2H3,(H,40,41)/t25-/m1/s1.

What are the key properties of 1-[6-[2-[2-[8-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]ethoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid?

1-[6-[2-[2-[8-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]ethoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid has a molecular weight of 600.69 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[2-[8-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]ethoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid is sourced from PubChem (CID 174245822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).