(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide

C25H22F3N5O2 — CID 126568781

About (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide

(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide (PubChem CID 126568781) has the molecular formula C25H22F3N5O2 and a molecular weight of 481.48 g/mol. Its IUPAC name is (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide
• PubChem CID: 126568781
• Molecular Formula: C25H22F3N5O2
• Molecular Weight: 481.48 g/mol
• Exact Mass: 481.17
• IUPAC Name: (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide
• SMILES: O=C(/C=C/c1cnccc1-c1cnn(C2CC2)c1)Nc1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2
• InChI: InChI=1S/C25H22F3N5O2/c26-25(27,28)24(35)32-10-8-16-1-3-20(11-18(16)14-32)31-23(34)6-2-17-12-29-9-7-22(17)19-13-30-33(15-19)21-4-5-21/h1-3,6-7,9,11-13,15,21H,4-5,8,10,14H2,(H,31,34)/b6-2+
• InChIKey: AUHNBWPKPKWMMU-QHHAFSJGSA-N
• XLogP: 4.38
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.48
LogP ≤ 5	4.38
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-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide?

The IUPAC name of (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide (CID 126568781) is (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide?

The canonical SMILES for (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide is O=C(/C=C/c1cnccc1-c1cnn(C2CC2)c1)Nc1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2.

What is the InChIKey of (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide?

The InChIKey is AUHNBWPKPKWMMU-QHHAFSJGSA-N. The full InChI is InChI=1S/C25H22F3N5O2/c26-25(27,28)24(35)32-10-8-16-1-3-20(11-18(16)14-32)31-23(34)6-2-17-12-29-9-7-22(17)19-13-30-33(15-19)21-4-5-21/h1-3,6-7,9,11-13,15,21H,4-5,8,10,14H2,(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-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide?

(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide has a molecular weight of 481.48 g/mol, XLogP of 4.38, 5 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-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide is sourced from PubChem (CID 126568781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).