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

C26H27ClFN3O5 — CID 66654454

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

2-[4-chloro-2-[(1S)-2-[2-(2-ethyl-5-methylpyrazol-3-yl)ethoxycarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66654454) has the molecular formula C26H27ClFN3O5 and a molecular weight of 515.97 g/mol. Its IUPAC name is 2-[4-chloro-2-[(1S)-2-[2-(2-ethyl-5-methylpyrazol-3-yl)ethoxycarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(1S)-2-[2-(2-ethyl-5-methylpyrazol-3-yl)ethoxycarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
• PubChem CID: 66654454
• Molecular Formula: C26H27ClFN3O5
• Molecular Weight: 515.97 g/mol
• Exact Mass: 515.16
• IUPAC Name: 2-[4-chloro-2-[(1S)-2-[2-(2-ethyl-5-methylpyrazol-3-yl)ethoxycarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
• SMILES: CCn1nc(C)cc1CCOC(=O)N1CCc2cc(F)ccc2[C@H]1c1cc(Cl)ccc1OCC(=O)O
• InChI: InChI=1S/C26H27ClFN3O5/c1-3-31-20(12-16(2)29-31)9-11-35-26(34)30-10-8-17-13-19(28)5-6-21(17)25(30)22-14-18(27)4-7-23(22)36-15-24(32)33/h4-7,12-14,25H,3,8-11,15H2,1-2H3,(H,32,33)/t25-/m0/s1
• InChIKey: RZKMXJOOROINRZ-VWLOTQADSA-N
• XLogP: 4.79
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.97
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(1S)-2-[2-(2-ethyl-5-methylpyrazol-3-yl)ethoxycarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?

The IUPAC name of 2-[4-chloro-2-[(1S)-2-[2-(2-ethyl-5-methylpyrazol-3-yl)ethoxycarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66654454) is 2-[4-chloro-2-[(1S)-2-[2-(2-ethyl-5-methylpyrazol-3-yl)ethoxycarbonyl]-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-(2-ethyl-5-methylpyrazol-3-yl)ethoxycarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-chloro-2-[(1S)-2-[2-(2-ethyl-5-methylpyrazol-3-yl)ethoxycarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is CCn1nc(C)cc1CCOC(=O)N1CCc2cc(F)ccc2[C@H]1c1cc(Cl)ccc1OCC(=O)O.

What is the InChIKey of 2-[4-chloro-2-[(1S)-2-[2-(2-ethyl-5-methylpyrazol-3-yl)ethoxycarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?

The InChIKey is RZKMXJOOROINRZ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H27ClFN3O5/c1-3-31-20(12-16(2)29-31)9-11-35-26(34)30-10-8-17-13-19(28)5-6-21(17)25(30)22-14-18(27)4-7-23(22)36-15-24(32)33/h4-7,12-14,25H,3,8-11,15H2,1-2H3,(H,32,33)/t25-/m0/s1.

What are the key properties of 2-[4-chloro-2-[(1S)-2-[2-(2-ethyl-5-methylpyrazol-3-yl)ethoxycarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?

2-[4-chloro-2-[(1S)-2-[2-(2-ethyl-5-methylpyrazol-3-yl)ethoxycarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 515.97 g/mol, XLogP of 4.79, 8 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-(2-ethyl-5-methylpyrazol-3-yl)ethoxycarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66654454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).