(E)-N-(2-aminophenyl)-3-[4-[1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]phenyl]prop-2-enamide

C30H33F3N6O3 — CID 89030823

About (E)-N-(2-aminophenyl)-3-[4-[1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]phenyl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[4-[1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]phenyl]prop-2-enamide (PubChem CID 89030823) has the molecular formula C30H33F3N6O3 and a molecular weight of 582.63 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[4-[1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(2-aminophenyl)-3-[4-[1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]phenyl]prop-2-enamide
• PubChem CID: 89030823
• Molecular Formula: C30H33F3N6O3
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.26
• IUPAC Name: (E)-N-(2-aminophenyl)-3-[4-[1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]phenyl]prop-2-enamide
• SMILES: CC1COCCN1CCNC(C(=O)Nc1ccc(C(F)(F)F)nc1)c1ccc(/C=C/C(=O)Nc2ccccc2N)cc1
• InChI: InChI=1S/C30H33F3N6O3/c1-20-19-42-17-16-39(20)15-14-35-28(29(41)37-23-11-12-26(36-18-23)30(31,32)33)22-9-6-21(7-10-22)8-13-27(40)38-25-5-3-2-4-24(25)34/h2-13,18,20,28,35H,14-17,19,34H2,1H3,(H,37,41)(H,38,40)/b13-8+
• InChIKey: ZNXLTSMBHFHZBD-MDWZMJQESA-N
• XLogP: 4.32
• TPSA: 121.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]phenyl]prop-2-enamide (CID 89030823) is (E)-N-(2-aminophenyl)-3-[4-[1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[4-[1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-(2-aminophenyl)-3-[4-[1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]phenyl]prop-2-enamide is CC1COCCN1CCNC(C(=O)Nc1ccc(C(F)(F)F)nc1)c1ccc(/C=C/C(=O)Nc2ccccc2N)cc1.

What is the InChIKey of (E)-N-(2-aminophenyl)-3-[4-[1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]phenyl]prop-2-enamide?

The InChIKey is ZNXLTSMBHFHZBD-MDWZMJQESA-N. The full InChI is InChI=1S/C30H33F3N6O3/c1-20-19-42-17-16-39(20)15-14-35-28(29(41)37-23-11-12-26(36-18-23)30(31,32)33)22-9-6-21(7-10-22)8-13-27(40)38-25-5-3-2-4-24(25)34/h2-13,18,20,28,35H,14-17,19,34H2,1H3,(H,37,41)(H,38,40)/b13-8+.

What are the key properties of (E)-N-(2-aminophenyl)-3-[4-[1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]phenyl]prop-2-enamide?

(E)-N-(2-aminophenyl)-3-[4-[1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]phenyl]prop-2-enamide has a molecular weight of 582.63 g/mol, XLogP of 4.32, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(2-aminophenyl)-3-[4-[1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 89030823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).