(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enamide

C25H24F3N5O — CID 126568509

About (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enamide

(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enamide (PubChem CID 126568509) has the molecular formula C25H24F3N5O and a molecular weight of 467.50 g/mol. Its IUPAC name is (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enamide
• PubChem CID: 126568509
• Molecular Formula: C25H24F3N5O
• Molecular Weight: 467.50 g/mol
• Exact Mass: 467.19
• IUPAC Name: (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enamide
• SMILES: O=C(/C=C/c1cnccc1-c1cnn(C2CC2)c1)Nc1ccc2c(c1)CCN(CC(F)(F)F)C2
• InChI: InChI=1S/C25H24F3N5O/c26-25(27,28)16-32-10-8-17-11-21(3-1-19(17)14-32)31-24(34)6-2-18-12-29-9-7-23(18)20-13-30-33(15-20)22-4-5-22/h1-3,6-7,9,11-13,15,22H,4-5,8,10,14,16H2,(H,31,34)/b6-2+
• InChIKey: JXXSSUSJGPUFLD-QHHAFSJGSA-N
• XLogP: 4.85
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.50
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
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)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enamide?

The IUPAC name of (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enamide (CID 126568509) is (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enamide?

The canonical SMILES for (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enamide is O=C(/C=C/c1cnccc1-c1cnn(C2CC2)c1)Nc1ccc2c(c1)CCN(CC(F)(F)F)C2.

What is the InChIKey of (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enamide?

The InChIKey is JXXSSUSJGPUFLD-QHHAFSJGSA-N. The full InChI is InChI=1S/C25H24F3N5O/c26-25(27,28)16-32-10-8-17-11-21(3-1-19(17)14-32)31-24(34)6-2-18-12-29-9-7-23(18)20-13-30-33(15-20)22-4-5-22/h1-3,6-7,9,11-13,15,22H,4-5,8,10,14,16H2,(H,31,34)/b6-2+.

What are the key properties of (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enamide?

(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enamide has a molecular weight of 467.50 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enamide is sourced from PubChem (CID 126568509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).