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

C23H21ClFN3O5 — CID 66654332

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

2-[4-chloro-2-[(1S)-6-fluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66654332) has the molecular formula C23H21ClFN3O5 and a molecular weight of 473.89 g/mol. Its IUPAC name is 2-[4-chloro-2-[(1S)-6-fluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(1S)-6-fluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
• PubChem CID: 66654332
• Molecular Formula: C23H21ClFN3O5
• Molecular Weight: 473.89 g/mol
• Exact Mass: 473.12
• IUPAC Name: 2-[4-chloro-2-[(1S)-6-fluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
• SMILES: Cn1nccc1COC(=O)N1CCc2cc(F)ccc2[C@H]1c1cc(Cl)ccc1OCC(=O)O
• InChI: InChI=1S/C23H21ClFN3O5/c1-27-17(6-8-26-27)12-33-23(31)28-9-7-14-10-16(25)3-4-18(14)22(28)19-11-15(24)2-5-20(19)32-13-21(29)30/h2-6,8,10-11,22H,7,9,12-13H2,1H3,(H,29,30)/t22-/m0/s1
• InChIKey: FYIMYFFCUDJXPL-QFIPXVFZSA-N
• XLogP: 3.96
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.89
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(1S)-6-fluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?

The IUPAC name of 2-[4-chloro-2-[(1S)-6-fluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66654332) is 2-[4-chloro-2-[(1S)-6-fluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-chloro-2-[(1S)-6-fluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-chloro-2-[(1S)-6-fluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is Cn1nccc1COC(=O)N1CCc2cc(F)ccc2[C@H]1c1cc(Cl)ccc1OCC(=O)O.

What is the InChIKey of 2-[4-chloro-2-[(1S)-6-fluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?

The InChIKey is FYIMYFFCUDJXPL-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21ClFN3O5/c1-27-17(6-8-26-27)12-33-23(31)28-9-7-14-10-16(25)3-4-18(14)22(28)19-11-15(24)2-5-20(19)32-13-21(29)30/h2-6,8,10-11,22H,7,9,12-13H2,1H3,(H,29,30)/t22-/m0/s1.

What are the key properties of 2-[4-chloro-2-[(1S)-6-fluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?

2-[4-chloro-2-[(1S)-6-fluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 473.89 g/mol, XLogP of 3.96, 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)-6-fluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66654332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).