(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide

C24H22F3N5O — CID 126568526

IUPAC(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide
SMILESO=C(/C=C/c1cnccc1-c1cnn(C2CC2)c1)Nc1ccc2c(c1)CN(CC(F)(F)F)C2
InChIInChI=1S/C24H22F3N5O/c25-24(26,27)15-31-12-17-1-3-20(9-18(17)13-31)30-23(33)6-2-16-10-28-8-7-22(16)19-11-29-32(14-19)21-4-5-21/h1-3,6-11,14,21H,4-5,12-13,15H2,(H,30,33)/b6-2+
InChIKeyKAJOFXASYKLBDE-QHHAFSJGSA-N
MW453.47 g/mol
LogP4.81
Rot. Bonds6

About (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide

(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide (PubChem CID 126568526) has the molecular formula C24H22F3N5O and a molecular weight of 453.47 g/mol. Its IUPAC name is (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide
PubChem CID126568526
Molecular FormulaC24H22F3N5O
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide
SMILESO=C(/C=C/c1cnccc1-c1cnn(C2CC2)c1)Nc1ccc2c(c1)CN(CC(F)(F)F)C2
InChIInChI=1S/C24H22F3N5O/c25-24(26,27)15-31-12-17-1-3-20(9-18(17)13-31)30-23(33)6-2-16-10-28-8-7-22(16)19-11-29-32(14-19)21-4-5-21/h1-3,6-11,14,21H,4-5,12-13,15H2,(H,30,33)/b6-2+
InChIKeyKAJOFXASYKLBDE-QHHAFSJGSA-N
XLogP4.81
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.81
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-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide (CID 126568526) is (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-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)-1,3-dihydroisoindol-5-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide is O=C(/C=C/c1cnccc1-c1cnn(C2CC2)c1)Nc1ccc2c(c1)CN(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)-1,3-dihydroisoindol-5-yl]prop-2-enamide?
The InChIKey is KAJOFXASYKLBDE-QHHAFSJGSA-N. The full InChI is InChI=1S/C24H22F3N5O/c25-24(26,27)15-31-12-17-1-3-20(9-18(17)13-31)30-23(33)6-2-16-10-28-8-7-22(16)19-11-29-32(14-19)21-4-5-21/h1-3,6-11,14,21H,4-5,12-13,15H2,(H,30,33)/b6-2+.
What are the key properties of (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide?
(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide has a molecular weight of 453.47 g/mol, XLogP of 4.81, 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)-1,3-dihydroisoindol-5-yl]prop-2-enamide is sourced from PubChem (CID 126568526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).