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

C23H22F3N5O — CID 126568395

IUPAC(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide
SMILESCn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc3c(c2)CN(CC(F)(F)F)CC3)cn1
InChIInChI=1S/C23H22F3N5O/c1-30-13-19(12-28-30)21-6-8-27-11-17(21)3-5-22(32)29-20-4-2-16-7-9-31(14-18(16)10-20)15-23(24,25)26/h2-6,8,10-13H,7,9,14-15H2,1H3,(H,29,32)/b5-3+
InChIKeyICKPROJHWZPXBO-HWKANZROSA-N
MW441.46 g/mol
LogP4.05
Rot. Bonds5

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

(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide (PubChem CID 126568395) has the molecular formula C23H22F3N5O and a molecular weight of 441.46 g/mol. Its IUPAC name is (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide
PubChem CID126568395
Molecular FormulaC23H22F3N5O
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide
SMILESCn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc3c(c2)CN(CC(F)(F)F)CC3)cn1
InChIInChI=1S/C23H22F3N5O/c1-30-13-19(12-28-30)21-6-8-27-11-17(21)3-5-22(32)29-20-4-2-16-7-9-31(14-18(16)10-20)15-23(24,25)26/h2-6,8,10-13H,7,9,14-15H2,1H3,(H,29,32)/b5-3+
InChIKeyICKPROJHWZPXBO-HWKANZROSA-N
XLogP4.05
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide (CID 126568395) is (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide is Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc3c(c2)CN(CC(F)(F)F)CC3)cn1.
What is the InChIKey of (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide?
The InChIKey is ICKPROJHWZPXBO-HWKANZROSA-N. The full InChI is InChI=1S/C23H22F3N5O/c1-30-13-19(12-28-30)21-6-8-27-11-17(21)3-5-22(32)29-20-4-2-16-7-9-31(14-18(16)10-20)15-23(24,25)26/h2-6,8,10-13H,7,9,14-15H2,1H3,(H,29,32)/b5-3+.
What are the key properties of (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide?
(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide has a molecular weight of 441.46 g/mol, XLogP of 4.05, 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-methylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide is sourced from PubChem (CID 126568395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).