(E)-N-(2-methoxyethyl)-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

C31H31F4N5O3 — CID 134519290

IUPAC(E)-N-(2-methoxyethyl)-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
SMILESCOCCNC(=O)/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1
InChIInChI=1S/C31H31F4N5O3/c1-42-16-15-37-27(41)8-5-13-36-14-17-43-28-12-10-23(20-38-28)29(22-9-11-26-24(18-22)30(32)40-39-26)25(19-31(33,34)35)21-6-3-2-4-7-21/h2-12,18,20,36H,13-17,19H2,1H3,(H,37,41)(H,39,40)/b8-5+,29-25-
InChIKeyCLTZBZDMZAMKGB-NEPUGLDOSA-N
MW597.61 g/mol
LogP5.30
Rot. Bonds14

About (E)-N-(2-methoxyethyl)-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-(2-methoxyethyl)-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 134519290) has the molecular formula C31H31F4N5O3 and a molecular weight of 597.61 g/mol. Its IUPAC name is (E)-N-(2-methoxyethyl)-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-(2-methoxyethyl)-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 CID134519290
Molecular FormulaC31H31F4N5O3
Molecular Weight597.61 g/mol
Exact Mass597.24
IUPAC Name(E)-N-(2-methoxyethyl)-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
SMILESCOCCNC(=O)/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1
InChIInChI=1S/C31H31F4N5O3/c1-42-16-15-37-27(41)8-5-13-36-14-17-43-28-12-10-23(20-38-28)29(22-9-11-26-24(18-22)30(32)40-39-26)25(19-31(33,34)35)21-6-3-2-4-7-21/h2-12,18,20,36H,13-17,19H2,1H3,(H,37,41)(H,39,40)/b8-5+,29-25-
InChIKeyCLTZBZDMZAMKGB-NEPUGLDOSA-N
XLogP5.30
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.61
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(2-methoxyethyl)-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-(2-methoxyethyl)-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 134519290) is (E)-N-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-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 COCCNC(=O)/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1.
What is the InChIKey of (E)-N-(2-methoxyethyl)-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 CLTZBZDMZAMKGB-NEPUGLDOSA-N. The full InChI is InChI=1S/C31H31F4N5O3/c1-42-16-15-37-27(41)8-5-13-36-14-17-43-28-12-10-23(20-38-28)29(22-9-11-26-24(18-22)30(32)40-39-26)25(19-31(33,34)35)21-6-3-2-4-7-21/h2-12,18,20,36H,13-17,19H2,1H3,(H,37,41)(H,39,40)/b8-5+,29-25-.
What are the key properties of (E)-N-(2-methoxyethyl)-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-(2-methoxyethyl)-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 597.61 g/mol, XLogP of 5.30, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-methoxyethyl)-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 134519290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).