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

C23H20ClF2N3O6 — CID 118387705

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

2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 118387705) has the molecular formula C23H20ClF2N3O6 and a molecular weight of 507.88 g/mol. Its IUPAC name is 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
• PubChem CID: 118387705
• Molecular Formula: C23H20ClF2N3O6
• Molecular Weight: 507.88 g/mol
• Exact Mass: 507.10
• IUPAC Name: 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
• SMILES: Cn1nccc1COC(=O)ON1CCc2c(ccc(F)c2F)[C@H]1c1cc(Cl)ccc1OCC(=O)O
• InChI: InChI=1S/C23H20ClF2N3O6/c1-28-14(6-8-27-28)11-34-23(32)35-29-9-7-15-16(3-4-18(25)21(15)26)22(29)17-10-13(24)2-5-19(17)33-12-20(30)31/h2-6,8,10,22H,7,9,11-12H2,1H3,(H,30,31)/t22-/m0/s1
• InChIKey: DRMQZHYUAVIWEV-QFIPXVFZSA-N
• XLogP: 4.03
• TPSA: 103.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.88
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 118387705) is 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is Cn1nccc1COC(=O)ON1CCc2c(ccc(F)c2F)[C@H]1c1cc(Cl)ccc1OCC(=O)O.

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

The InChIKey is DRMQZHYUAVIWEV-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20ClF2N3O6/c1-28-14(6-8-27-28)11-34-23(32)35-29-9-7-15-16(3-4-18(25)21(15)26)22(29)17-10-13(24)2-5-19(17)33-12-20(30)31/h2-6,8,10,22H,7,9,11-12H2,1H3,(H,30,31)/t22-/m0/s1.

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

2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 507.88 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 118387705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).