tert-butyl 5-[(Z)-1-[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate

C36H40F4N4O5 — CID 155054736

IUPACtert-butyl 5-[(Z)-1-[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate
SMILESCCN(CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C(=O)OC(C)(C)C)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C36H40F4N4O5/c1-8-43(32(45)48-34(2,3)4)18-19-47-29-17-15-25(22-41-29)30(27(21-36(38,39)40)23-12-10-9-11-13-23)24-14-16-28-26(20-24)31(37)42-44(28)33(46)49-35(5,6)7/h9-17,20,22H,8,18-19,21H2,1-7H3/b30-27-
InChIKeyZKPLYOOWVYHRIF-IKPAITLHSA-N
MW684.73 g/mol
LogP8.90
Rot. Bonds9

About tert-butyl 5-[(Z)-1-[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate

tert-butyl 5-[(Z)-1-[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate (PubChem CID 155054736) has the molecular formula C36H40F4N4O5 and a molecular weight of 684.73 g/mol. Its IUPAC name is tert-butyl 5-[(Z)-1-[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(Z)-1-[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate
PubChem CID155054736
Molecular FormulaC36H40F4N4O5
Molecular Weight684.73 g/mol
Exact Mass684.29
IUPAC Nametert-butyl 5-[(Z)-1-[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate
SMILESCCN(CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C(=O)OC(C)(C)C)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C36H40F4N4O5/c1-8-43(32(45)48-34(2,3)4)18-19-47-29-17-15-25(22-41-29)30(27(21-36(38,39)40)23-12-10-9-11-13-23)24-14-16-28-26(20-24)31(37)42-44(28)33(46)49-35(5,6)7/h9-17,20,22H,8,18-19,21H2,1-7H3/b30-27-
InChIKeyZKPLYOOWVYHRIF-IKPAITLHSA-N
XLogP8.90
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.73
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5-[(Z)-1-[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[(Z)-1-[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate (CID 155054736) is tert-butyl 5-[(Z)-1-[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(Z)-1-[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(Z)-1-[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate is CCN(CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C(=O)OC(C)(C)C)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[(Z)-1-[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate?
The InChIKey is ZKPLYOOWVYHRIF-IKPAITLHSA-N. The full InChI is InChI=1S/C36H40F4N4O5/c1-8-43(32(45)48-34(2,3)4)18-19-47-29-17-15-25(22-41-29)30(27(21-36(38,39)40)23-12-10-9-11-13-23)24-14-16-28-26(20-24)31(37)42-44(28)33(46)49-35(5,6)7/h9-17,20,22H,8,18-19,21H2,1-7H3/b30-27-.
What are the key properties of tert-butyl 5-[(Z)-1-[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate?
tert-butyl 5-[(Z)-1-[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate has a molecular weight of 684.73 g/mol, XLogP of 8.90, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(Z)-1-[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate is sourced from PubChem (CID 155054736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).