1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one

C36H34F4N4O3 — CID 155430039

IUPAC1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1
InChIInChI=1S/C36H34F4N4O3/c1-2-8-32(45)43-18-16-27(17-19-43)47-31-15-13-26(23-41-31)34(29(22-36(38,39)40)24-9-4-3-5-10-24)25-12-14-30-28(21-25)35(37)42-44(30)33-11-6-7-20-46-33/h3-5,9-10,12-15,21,23,27,33H,6-7,11,16-20,22H2,1H3/b34-29-
InChIKeyPKSLJQZGODAPLD-BNIPGBBVSA-N
MW646.69 g/mol
LogP7.57
Rot. Bonds7

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

1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one (PubChem CID 155430039) has the molecular formula C36H34F4N4O3 and a molecular weight of 646.69 g/mol. Its IUPAC name is 1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one
PubChem CID155430039
Molecular FormulaC36H34F4N4O3
Molecular Weight646.69 g/mol
Exact Mass646.26
IUPAC Name1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1
InChIInChI=1S/C36H34F4N4O3/c1-2-8-32(45)43-18-16-27(17-19-43)47-31-15-13-26(23-41-31)34(29(22-36(38,39)40)24-9-4-3-5-10-24)25-12-14-30-28(21-25)35(37)42-44(30)33-11-6-7-20-46-33/h3-5,9-10,12-15,21,23,27,33H,6-7,11,16-20,22H2,1H3/b34-29-
InChIKeyPKSLJQZGODAPLD-BNIPGBBVSA-N
XLogP7.57
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.69
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one (CID 155430039) is 1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1.
What is the InChIKey of 1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one?
The InChIKey is PKSLJQZGODAPLD-BNIPGBBVSA-N. The full InChI is InChI=1S/C36H34F4N4O3/c1-2-8-32(45)43-18-16-27(17-19-43)47-31-15-13-26(23-41-31)34(29(22-36(38,39)40)24-9-4-3-5-10-24)25-12-14-30-28(21-25)35(37)42-44(30)33-11-6-7-20-46-33/h3-5,9-10,12-15,21,23,27,33H,6-7,11,16-20,22H2,1H3/b34-29-.
What are the key properties of 1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one?
1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one has a molecular weight of 646.69 g/mol, XLogP of 7.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 155430039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).