(Z)-but-2-enedioic acid;(E)-N,N-dimethyl-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

C34H33F4N5O6 — CID 138609546

IUPAC(Z)-but-2-enedioic acid;(E)-N,N-dimethyl-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
SMILESCN(C)C(=O)/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C30H29F4N5O2.C4H4O4/c1-39(2)27(40)9-6-14-35-15-16-41-26-13-11-22(19-36-26)28(21-10-12-25-23(17-21)29(31)38-37-25)24(18-30(32,33)34)20-7-4-3-5-8-20;5-3(6)1-2-4(7)8/h3-13,17,19,35H,14-16,18H2,1-2H3,(H,37,38);1-2H,(H,5,6)(H,7,8)/b9-6+,28-24-;2-1-
InChIKeyPVZSEFWTXTYFBO-TVCZABNHSA-N
MW683.66 g/mol
LogP5.33
Rot. Bonds13

About (Z)-but-2-enedioic acid;(E)-N,N-dimethyl-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

(Z)-but-2-enedioic acid;(E)-N,N-dimethyl-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 138609546) has the molecular formula C34H33F4N5O6 and a molecular weight of 683.66 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(E)-N,N-dimethyl-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(Z)-but-2-enedioic acid;(E)-N,N-dimethyl-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 CID138609546
Molecular FormulaC34H33F4N5O6
Molecular Weight683.66 g/mol
Exact Mass683.24
IUPAC Name(Z)-but-2-enedioic acid;(E)-N,N-dimethyl-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
SMILESCN(C)C(=O)/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C30H29F4N5O2.C4H4O4/c1-39(2)27(40)9-6-14-35-15-16-41-26-13-11-22(19-36-26)28(21-10-12-25-23(17-21)29(31)38-37-25)24(18-30(32,33)34)20-7-4-3-5-8-20;5-3(6)1-2-4(7)8/h3-13,17,19,35H,14-16,18H2,1-2H3,(H,37,38);1-2H,(H,5,6)(H,7,8)/b9-6+,28-24-;2-1-
InChIKeyPVZSEFWTXTYFBO-TVCZABNHSA-N
XLogP5.33
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.66
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 (Z)-but-2-enedioic acid;(E)-N,N-dimethyl-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 (Z)-but-2-enedioic acid;(E)-N,N-dimethyl-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 138609546) is (Z)-but-2-enedioic acid;(E)-N,N-dimethyl-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 (Z)-but-2-enedioic acid;(E)-N,N-dimethyl-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 (Z)-but-2-enedioic acid;(E)-N,N-dimethyl-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 CN(C)C(=O)/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(E)-N,N-dimethyl-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 PVZSEFWTXTYFBO-TVCZABNHSA-N. The full InChI is InChI=1S/C30H29F4N5O2.C4H4O4/c1-39(2)27(40)9-6-14-35-15-16-41-26-13-11-22(19-36-26)28(21-10-12-25-23(17-21)29(31)38-37-25)24(18-30(32,33)34)20-7-4-3-5-8-20;5-3(6)1-2-4(7)8/h3-13,17,19,35H,14-16,18H2,1-2H3,(H,37,38);1-2H,(H,5,6)(H,7,8)/b9-6+,28-24-;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;(E)-N,N-dimethyl-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?
(Z)-but-2-enedioic acid;(E)-N,N-dimethyl-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 683.66 g/mol, XLogP of 5.33, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(E)-N,N-dimethyl-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 138609546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).