(E)-N-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide

C29H27F4N5O2 — CID 134519235

IUPAC(E)-N-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide
SMILESCNC(=O)/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1
InChIInChI=1S/C29H27F4N5O2/c1-34-25(39)8-5-13-35-14-15-40-26-12-10-21(18-36-26)27(20-9-11-24-22(16-20)28(30)38-37-24)23(17-29(31,32)33)19-6-3-2-4-7-19/h2-12,16,18,35H,13-15,17H2,1H3,(H,34,39)(H,37,38)/b8-5+,27-23-
InChIKeyOPZPCDDIWZRVIJ-SWPRNGIESA-N
MW553.56 g/mol
LogP5.28
Rot. Bonds11

About (E)-N-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide

(E)-N-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide (PubChem CID 134519235) has the molecular formula C29H27F4N5O2 and a molecular weight of 553.56 g/mol. Its IUPAC name is (E)-N-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide
PubChem CID134519235
Molecular FormulaC29H27F4N5O2
Molecular Weight553.56 g/mol
Exact Mass553.21
IUPAC Name(E)-N-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide
SMILESCNC(=O)/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1
InChIInChI=1S/C29H27F4N5O2/c1-34-25(39)8-5-13-35-14-15-40-26-12-10-21(18-36-26)27(20-9-11-24-22(16-20)28(30)38-37-24)23(17-29(31,32)33)19-6-3-2-4-7-19/h2-12,16,18,35H,13-15,17H2,1H3,(H,34,39)(H,37,38)/b8-5+,27-23-
InChIKeyOPZPCDDIWZRVIJ-SWPRNGIESA-N
XLogP5.28
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.56
LogP ≤ 55.28
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide?
The IUPAC name of (E)-N-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide (CID 134519235) is (E)-N-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide.
What is the SMILES notation for (E)-N-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide?
The canonical SMILES for (E)-N-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide is CNC(=O)/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1.
What is the InChIKey of (E)-N-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide?
The InChIKey is OPZPCDDIWZRVIJ-SWPRNGIESA-N. The full InChI is InChI=1S/C29H27F4N5O2/c1-34-25(39)8-5-13-35-14-15-40-26-12-10-21(18-36-26)27(20-9-11-24-22(16-20)28(30)38-37-24)23(17-29(31,32)33)19-6-3-2-4-7-19/h2-12,16,18,35H,13-15,17H2,1H3,(H,34,39)(H,37,38)/b8-5+,27-23-.
What are the key properties of (E)-N-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide?
(E)-N-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide has a molecular weight of 553.56 g/mol, XLogP of 5.28, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide is sourced from PubChem (CID 134519235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).