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

C25H24ClF2N3O5 — CID 66653969

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

2-[4-chloro-2-[(1S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethoxycarbonyl]-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66653969) has the molecular formula C25H24ClF2N3O5 and a molecular weight of 519.93 g/mol. Its IUPAC name is 2-[4-chloro-2-[(1S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethoxycarbonyl]-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(1S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethoxycarbonyl]-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
• PubChem CID: 66653969
• Molecular Formula: C25H24ClF2N3O5
• Molecular Weight: 519.93 g/mol
• Exact Mass: 519.14
• IUPAC Name: 2-[4-chloro-2-[(1S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethoxycarbonyl]-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
• SMILES: Cc1cc(C)n(CCOC(=O)N2CCc3c(ccc(F)c3F)[C@H]2c2cc(Cl)ccc2OCC(=O)O)n1
• InChI: InChI=1S/C25H24ClF2N3O5/c1-14-11-15(2)31(29-14)9-10-35-25(34)30-8-7-17-18(4-5-20(27)23(17)28)24(30)19-12-16(26)3-6-21(19)36-13-22(32)33/h3-6,11-12,24H,7-10,13H2,1-2H3,(H,32,33)/t24-/m0/s1
• InChIKey: CKSJWFUEELMPLD-DEOSSOPVSA-N
• XLogP: 4.68
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.93
LogP ≤ 5	4.68
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-(3,5-dimethylpyrazol-1-yl)ethoxycarbonyl]-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?

The IUPAC name of 2-[4-chloro-2-[(1S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethoxycarbonyl]-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66653969) is 2-[4-chloro-2-[(1S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethoxycarbonyl]-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-(3,5-dimethylpyrazol-1-yl)ethoxycarbonyl]-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?

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

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

The InChIKey is CKSJWFUEELMPLD-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H24ClF2N3O5/c1-14-11-15(2)31(29-14)9-10-35-25(34)30-8-7-17-18(4-5-20(27)23(17)28)24(30)19-12-16(26)3-6-21(19)36-13-22(32)33/h3-6,11-12,24H,7-10,13H2,1-2H3,(H,32,33)/t24-/m0/s1.

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

2-[4-chloro-2-[(1S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethoxycarbonyl]-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 519.93 g/mol, XLogP of 4.68, 7 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-(3,5-dimethylpyrazol-1-yl)ethoxycarbonyl]-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66653969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).