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

C24H22ClF2N3O5 — CID 66654308

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

2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66654308) has the molecular formula C24H22ClF2N3O5 and a molecular weight of 505.91 g/mol. Its IUPAC name is 2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
• PubChem CID: 66654308
• Molecular Formula: C24H22ClF2N3O5
• Molecular Weight: 505.91 g/mol
• Exact Mass: 505.12
• IUPAC Name: 2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
• SMILES: Cc1cc(COC(=O)N2CCc3c(ccc(F)c3F)[C@H]2c2cc(Cl)ccc2OCC(=O)O)n(C)n1
• InChI: InChI=1S/C24H22ClF2N3O5/c1-13-9-15(29(2)28-13)11-35-24(33)30-8-7-16-17(4-5-19(26)22(16)27)23(30)18-10-14(25)3-6-20(18)34-12-21(31)32/h3-6,9-10,23H,7-8,11-12H2,1-2H3,(H,31,32)/t23-/m0/s1
• InChIKey: AWNFAKFXGPSCCA-QHCPKHFHSA-N
• XLogP: 4.41
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.91
LogP ≤ 5	4.41
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-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?

The IUPAC name of 2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66654308) is 2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is Cc1cc(COC(=O)N2CCc3c(ccc(F)c3F)[C@H]2c2cc(Cl)ccc2OCC(=O)O)n(C)n1.

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

The InChIKey is AWNFAKFXGPSCCA-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H22ClF2N3O5/c1-13-9-15(29(2)28-13)11-35-24(33)30-8-7-16-17(4-5-19(26)22(16)27)23(30)18-10-14(25)3-6-20(18)34-12-21(31)32/h3-6,9-10,23H,7-8,11-12H2,1-2H3,(H,31,32)/t23-/m0/s1.

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

2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 505.91 g/mol, XLogP of 4.41, 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)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66654308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).