(E)-1-morpholin-4-yl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-en-1-one

C35H35F4N5O3 — CID 155430359

IUPAC(E)-1-morpholin-4-yl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-en-1-one
SMILESO=C(/C=C/CN1CCCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)N1CCOCC1
InChIInChI=1S/C35H35F4N5O3/c36-34-28-20-25(10-12-30(28)41-42-34)33(29(21-35(37,38)39)24-6-2-1-3-7-24)26-11-13-31(40-22-26)47-27-8-4-14-43(23-27)15-5-9-32(45)44-16-18-46-19-17-44/h1-3,5-7,9-13,20,22,27H,4,8,14-19,21,23H2,(H,41,42)/b9-5+,33-29-
InChIKeyVNHYPXVXSYIRNG-CWDBQZMHSA-N
MW649.69 g/mol
LogP6.27
Rot. Bonds9

About (E)-1-morpholin-4-yl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-en-1-one

(E)-1-morpholin-4-yl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-en-1-one (PubChem CID 155430359) has the molecular formula C35H35F4N5O3 and a molecular weight of 649.69 g/mol. Its IUPAC name is (E)-1-morpholin-4-yl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-morpholin-4-yl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-en-1-one
PubChem CID155430359
Molecular FormulaC35H35F4N5O3
Molecular Weight649.69 g/mol
Exact Mass649.27
IUPAC Name(E)-1-morpholin-4-yl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-en-1-one
SMILESO=C(/C=C/CN1CCCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)N1CCOCC1
InChIInChI=1S/C35H35F4N5O3/c36-34-28-20-25(10-12-30(28)41-42-34)33(29(21-35(37,38)39)24-6-2-1-3-7-24)26-11-13-31(40-22-26)47-27-8-4-14-43(23-27)15-5-9-32(45)44-16-18-46-19-17-44/h1-3,5-7,9-13,20,22,27H,4,8,14-19,21,23H2,(H,41,42)/b9-5+,33-29-
InChIKeyVNHYPXVXSYIRNG-CWDBQZMHSA-N
XLogP6.27
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.69
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-morpholin-4-yl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-morpholin-4-yl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-en-1-one (CID 155430359) is (E)-1-morpholin-4-yl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-morpholin-4-yl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-morpholin-4-yl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-en-1-one is O=C(/C=C/CN1CCCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)N1CCOCC1.
What is the InChIKey of (E)-1-morpholin-4-yl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-en-1-one?
The InChIKey is VNHYPXVXSYIRNG-CWDBQZMHSA-N. The full InChI is InChI=1S/C35H35F4N5O3/c36-34-28-20-25(10-12-30(28)41-42-34)33(29(21-35(37,38)39)24-6-2-1-3-7-24)26-11-13-31(40-22-26)47-27-8-4-14-43(23-27)15-5-9-32(45)44-16-18-46-19-17-44/h1-3,5-7,9-13,20,22,27H,4,8,14-19,21,23H2,(H,41,42)/b9-5+,33-29-.
What are the key properties of (E)-1-morpholin-4-yl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-en-1-one?
(E)-1-morpholin-4-yl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-en-1-one has a molecular weight of 649.69 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-morpholin-4-yl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 155430359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).