(E)-1-piperidin-1-yl-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-en-1-one

C33H33F4N5O2 — CID 134519303

IUPAC(E)-1-piperidin-1-yl-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-en-1-one
SMILESO=C(/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1)N1CCCCC1
InChIInChI=1S/C33H33F4N5O2/c34-32-26-20-24(11-13-28(26)40-41-32)31(27(21-33(35,36)37)23-8-3-1-4-9-23)25-12-14-29(39-22-25)44-19-16-38-15-7-10-30(43)42-17-5-2-6-18-42/h1,3-4,7-14,20,22,38H,2,5-6,15-19,21H2,(H,40,41)/b10-7+,31-27-
InChIKeyDZTMKDIANJJADI-NPZFMRQQSA-N
MW607.65 g/mol
LogP6.55
Rot. Bonds11

About (E)-1-piperidin-1-yl-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-en-1-one

(E)-1-piperidin-1-yl-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-en-1-one (PubChem CID 134519303) has the molecular formula C33H33F4N5O2 and a molecular weight of 607.65 g/mol. Its IUPAC name is (E)-1-piperidin-1-yl-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-en-1-one.

Molecular Properties

Compound Name(E)-1-piperidin-1-yl-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-en-1-one
PubChem CID134519303
Molecular FormulaC33H33F4N5O2
Molecular Weight607.65 g/mol
Exact Mass607.26
IUPAC Name(E)-1-piperidin-1-yl-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-en-1-one
SMILESO=C(/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1)N1CCCCC1
InChIInChI=1S/C33H33F4N5O2/c34-32-26-20-24(11-13-28(26)40-41-32)31(27(21-33(35,36)37)23-8-3-1-4-9-23)25-12-14-29(39-22-25)44-19-16-38-15-7-10-30(43)42-17-5-2-6-18-42/h1,3-4,7-14,20,22,38H,2,5-6,15-19,21H2,(H,40,41)/b10-7+,31-27-
InChIKeyDZTMKDIANJJADI-NPZFMRQQSA-N
XLogP6.55
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.65
LogP ≤ 56.55
H-Bond Donors ≤ 52
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)-1-piperidin-1-yl-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-en-1-one?
The IUPAC name of (E)-1-piperidin-1-yl-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-en-1-one (CID 134519303) is (E)-1-piperidin-1-yl-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-en-1-one.
What is the SMILES notation for (E)-1-piperidin-1-yl-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-en-1-one?
The canonical SMILES for (E)-1-piperidin-1-yl-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-en-1-one is O=C(/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1)N1CCCCC1.
What is the InChIKey of (E)-1-piperidin-1-yl-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-en-1-one?
The InChIKey is DZTMKDIANJJADI-NPZFMRQQSA-N. The full InChI is InChI=1S/C33H33F4N5O2/c34-32-26-20-24(11-13-28(26)40-41-32)31(27(21-33(35,36)37)23-8-3-1-4-9-23)25-12-14-29(39-22-25)44-19-16-38-15-7-10-30(43)42-17-5-2-6-18-42/h1,3-4,7-14,20,22,38H,2,5-6,15-19,21H2,(H,40,41)/b10-7+,31-27-.
What are the key properties of (E)-1-piperidin-1-yl-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-en-1-one?
(E)-1-piperidin-1-yl-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-en-1-one has a molecular weight of 607.65 g/mol, XLogP of 6.55, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-piperidin-1-yl-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-en-1-one is sourced from PubChem (CID 134519303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).