(E)-3-[4-[2-(2-ethylphenyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid

C30H27F2N3O2 — CID 129312594

About (E)-3-[4-[2-(2-ethylphenyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid

(E)-3-[4-[2-(2-ethylphenyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid (PubChem CID 129312594) has the molecular formula C30H27F2N3O2 and a molecular weight of 499.56 g/mol. Its IUPAC name is (E)-3-[4-[2-(2-ethylphenyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[2-(2-ethylphenyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
• PubChem CID: 129312594
• Molecular Formula: C30H27F2N3O2
• Molecular Weight: 499.56 g/mol
• Exact Mass: 499.21
• IUPAC Name: (E)-3-[4-[2-(2-ethylphenyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
• SMILES: CCc1ccccc1N1CCc2cc(-c3cnn(C)c3)ccc2C1c1c(F)cc(/C=C/C(=O)O)cc1F
• InChI: InChI=1S/C30H27F2N3O2/c1-3-20-6-4-5-7-27(20)35-13-12-22-16-21(23-17-33-34(2)18-23)9-10-24(22)30(35)29-25(31)14-19(15-26(29)32)8-11-28(36)37/h4-11,14-18,30H,3,12-13H2,1-2H3,(H,36,37)/b11-8+
• InChIKey: PCOCRIREMHWBTL-DHZHZOJOSA-N
• XLogP: 6.18
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(2-ethylphenyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[2-(2-ethylphenyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid (CID 129312594) is (E)-3-[4-[2-(2-ethylphenyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[2-(2-ethylphenyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[2-(2-ethylphenyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid is CCc1ccccc1N1CCc2cc(-c3cnn(C)c3)ccc2C1c1c(F)cc(/C=C/C(=O)O)cc1F.

What is the InChIKey of (E)-3-[4-[2-(2-ethylphenyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?

The InChIKey is PCOCRIREMHWBTL-DHZHZOJOSA-N. The full InChI is InChI=1S/C30H27F2N3O2/c1-3-20-6-4-5-7-27(20)35-13-12-22-16-21(23-17-33-34(2)18-23)9-10-24(22)30(35)29-25(31)14-19(15-26(29)32)8-11-28(36)37/h4-11,14-18,30H,3,12-13H2,1-2H3,(H,36,37)/b11-8+.

What are the key properties of (E)-3-[4-[2-(2-ethylphenyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?

(E)-3-[4-[2-(2-ethylphenyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid has a molecular weight of 499.56 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[2-(2-ethylphenyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 129312594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).