(E)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C38H34F3N5O2 — CID 57486034

About (E)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 57486034) has the molecular formula C38H34F3N5O2 and a molecular weight of 649.72 g/mol. Its IUPAC name is (E)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 57486034
• Molecular Formula: C38H34F3N5O2
• Molecular Weight: 649.72 g/mol
• Exact Mass: 649.27
• IUPAC Name: (E)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: Cn1nccc1CC(C(=O)N1CCc2ccccc2C1)N(Cc1ccc(-c2ccncc2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C38H34F3N5O2/c1-44-34(18-22-43-44)24-35(37(48)45-23-19-29-4-2-3-5-32(29)26-45)46(25-28-6-11-30(12-7-28)31-16-20-42-21-17-31)36(47)15-10-27-8-13-33(14-9-27)38(39,40)41/h2-18,20-22,35H,19,23-26H2,1H3/b15-10+
• InChIKey: GWJOJZOLRHLZCV-XNTDXEJSSA-N
• XLogP: 6.74
• TPSA: 71.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.72
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 57486034) is (E)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is Cn1nccc1CC(C(=O)N1CCc2ccccc2C1)N(Cc1ccc(-c2ccncc2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1.

What is the InChIKey of (E)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is GWJOJZOLRHLZCV-XNTDXEJSSA-N. The full InChI is InChI=1S/C38H34F3N5O2/c1-44-34(18-22-43-44)24-35(37(48)45-23-19-29-4-2-3-5-32(29)26-45)46(25-28-6-11-30(12-7-28)31-16-20-42-21-17-31)36(47)15-10-27-8-13-33(14-9-27)38(39,40)41/h2-18,20-22,35H,19,23-26H2,1H3/b15-10+.

What are the key properties of (E)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

(E)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 649.72 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 57486034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).