(E)-4-[2-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N-methylbut-2-enamide

C29H26ClF4N5O2 — CID 134519368

IUPAC(E)-4-[2-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N-methylbut-2-enamide
SMILESCNC(=O)/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccc(F)cc2Cl)c2ccc3[nH]ncc3c2)cn1
InChIInChI=1S/C29H26ClF4N5O2/c1-35-26(40)3-2-10-36-11-12-41-27-9-5-19(16-37-27)28(18-4-8-25-20(13-18)17-38-39-25)23(15-29(32,33)34)22-7-6-21(31)14-24(22)30/h2-9,13-14,16-17,36H,10-12,15H2,1H3,(H,35,40)(H,38,39)/b3-2+,28-23-
InChIKeyXEFZYSSUGMBPTJ-XMBAXDHASA-N
MW588.01 g/mol
LogP5.93
Rot. Bonds11

About (E)-4-[2-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N-methylbut-2-enamide

(E)-4-[2-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N-methylbut-2-enamide (PubChem CID 134519368) has the molecular formula C29H26ClF4N5O2 and a molecular weight of 588.01 g/mol. Its IUPAC name is (E)-4-[2-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-[2-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N-methylbut-2-enamide
PubChem CID134519368
Molecular FormulaC29H26ClF4N5O2
Molecular Weight588.01 g/mol
Exact Mass587.17
IUPAC Name(E)-4-[2-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N-methylbut-2-enamide
SMILESCNC(=O)/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccc(F)cc2Cl)c2ccc3[nH]ncc3c2)cn1
InChIInChI=1S/C29H26ClF4N5O2/c1-35-26(40)3-2-10-36-11-12-41-27-9-5-19(16-37-27)28(18-4-8-25-20(13-18)17-38-39-25)23(15-29(32,33)34)22-7-6-21(31)14-24(22)30/h2-9,13-14,16-17,36H,10-12,15H2,1H3,(H,35,40)(H,38,39)/b3-2+,28-23-
InChIKeyXEFZYSSUGMBPTJ-XMBAXDHASA-N
XLogP5.93
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.01
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-4-[2-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N-methylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N-methylbut-2-enamide?
The IUPAC name of (E)-4-[2-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N-methylbut-2-enamide (CID 134519368) is (E)-4-[2-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N-methylbut-2-enamide.
What is the SMILES notation for (E)-4-[2-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N-methylbut-2-enamide?
The canonical SMILES for (E)-4-[2-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N-methylbut-2-enamide is CNC(=O)/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccc(F)cc2Cl)c2ccc3[nH]ncc3c2)cn1.
What is the InChIKey of (E)-4-[2-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N-methylbut-2-enamide?
The InChIKey is XEFZYSSUGMBPTJ-XMBAXDHASA-N. The full InChI is InChI=1S/C29H26ClF4N5O2/c1-35-26(40)3-2-10-36-11-12-41-27-9-5-19(16-37-27)28(18-4-8-25-20(13-18)17-38-39-25)23(15-29(32,33)34)22-7-6-21(31)14-24(22)30/h2-9,13-14,16-17,36H,10-12,15H2,1H3,(H,35,40)(H,38,39)/b3-2+,28-23-.
What are the key properties of (E)-4-[2-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N-methylbut-2-enamide?
(E)-4-[2-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N-methylbut-2-enamide has a molecular weight of 588.01 g/mol, XLogP of 5.93, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N-methylbut-2-enamide is sourced from PubChem (CID 134519368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).