tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate

C36H38F4N4O4 — CID 155430059

IUPACtert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1
InChIInChI=1S/C36H38F4N4O4/c1-35(2,3)48-34(45)43-17-16-26(22-43)47-30-15-13-25(21-41-30)32(28(20-36(38,39)40)23-9-5-4-6-10-23)24-12-14-29-27(19-24)33(37)42-44(29)31-11-7-8-18-46-31/h4-6,9-10,12-15,19,21,26,31H,7-8,11,16-18,20,22H2,1-3H3/b32-28-/t26-,31?/m1/s1
InChIKeyVVGJOOCVVGYBEU-GCORLKNOSA-N
MW666.72 g/mol
LogP8.57
Rot. Bonds7

About tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate (PubChem CID 155430059) has the molecular formula C36H38F4N4O4 and a molecular weight of 666.72 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
PubChem CID155430059
Molecular FormulaC36H38F4N4O4
Molecular Weight666.72 g/mol
Exact Mass666.28
IUPAC Nametert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1
InChIInChI=1S/C36H38F4N4O4/c1-35(2,3)48-34(45)43-17-16-26(22-43)47-30-15-13-25(21-41-30)32(28(20-36(38,39)40)23-9-5-4-6-10-23)24-12-14-29-27(19-24)33(37)42-44(29)31-11-7-8-18-46-31/h4-6,9-10,12-15,19,21,26,31H,7-8,11,16-18,20,22H2,1-3H3/b32-28-/t26-,31?/m1/s1
InChIKeyVVGJOOCVVGYBEU-GCORLKNOSA-N
XLogP8.57
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.72
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate (CID 155430059) is tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate?
The InChIKey is VVGJOOCVVGYBEU-GCORLKNOSA-N. The full InChI is InChI=1S/C36H38F4N4O4/c1-35(2,3)48-34(45)43-17-16-26(22-43)47-30-15-13-25(21-41-30)32(28(20-36(38,39)40)23-9-5-4-6-10-23)24-12-14-29-27(19-24)33(37)42-44(29)31-11-7-8-18-46-31/h4-6,9-10,12-15,19,21,26,31H,7-8,11,16-18,20,22H2,1-3H3/b32-28-/t26-,31?/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate has a molecular weight of 666.72 g/mol, XLogP of 8.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155430059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).