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

C32H29F2N3O2 — CID 129312477

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

(E)-3-[4-[2-(4-cyclopropylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid (PubChem CID 129312477) has the molecular formula C32H29F2N3O2 and a molecular weight of 525.60 g/mol. Its IUPAC name is (E)-3-[4-[2-(4-cyclopropylphenyl)-3-methyl-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-(4-cyclopropylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
• PubChem CID: 129312477
• Molecular Formula: C32H29F2N3O2
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.22
• IUPAC Name: (E)-3-[4-[2-(4-cyclopropylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
• SMILES: CC1Cc2cc(-c3cnn(C)c3)ccc2C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1c1ccc(C2CC2)cc1
• InChI: InChI=1S/C32H29F2N3O2/c1-19-13-24-16-23(25-17-35-36(2)18-25)8-11-27(24)32(37(19)26-9-6-22(7-10-26)21-4-5-21)31-28(33)14-20(15-29(31)34)3-12-30(38)39/h3,6-12,14-19,21,32H,4-5,13H2,1-2H3,(H,38,39)/b12-3+
• InChIKey: OFAQFCDTEUGQMJ-KGVSQERTSA-N
• XLogP: 6.88
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	6.88
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-(4-cyclopropylphenyl)-3-methyl-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-(4-cyclopropylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid (CID 129312477) is (E)-3-[4-[2-(4-cyclopropylphenyl)-3-methyl-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-(4-cyclopropylphenyl)-3-methyl-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-(4-cyclopropylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid is CC1Cc2cc(-c3cnn(C)c3)ccc2C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1c1ccc(C2CC2)cc1.

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

The InChIKey is OFAQFCDTEUGQMJ-KGVSQERTSA-N. The full InChI is InChI=1S/C32H29F2N3O2/c1-19-13-24-16-23(25-17-35-36(2)18-25)8-11-27(24)32(37(19)26-9-6-22(7-10-26)21-4-5-21)31-28(33)14-20(15-29(31)34)3-12-30(38)39/h3,6-12,14-19,21,32H,4-5,13H2,1-2H3,(H,38,39)/b12-3+.

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

(E)-3-[4-[2-(4-cyclopropylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid has a molecular weight of 525.60 g/mol, XLogP of 6.88, 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-(4-cyclopropylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 129312477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).