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

C40H48FN5O6 — CID 134528489

IUPACtert-butyl 5-[(Z)-1-[6-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate
SMILESCC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1ccc2c(c1)c(F)nn2C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C40H48FN5O6/c1-10-30(27-15-12-11-13-16-27)35(28-18-20-32-31(25-28)36(41)43-46(32)38(49)52-40(5,6)7)29-19-21-33(42-26-29)50-24-23-45(37(48)51-39(2,3)4)22-14-17-34(47)44(8)9/h11-21,25-26H,10,22-24H2,1-9H3/b17-14+,35-30-
InChIKeyWBNYACOOOSOBOZ-ILBNAUOZSA-N
MW713.85 g/mol
LogP7.98
Rot. Bonds11

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

tert-butyl 5-[(Z)-1-[6-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate (PubChem CID 134528489) has the molecular formula C40H48FN5O6 and a molecular weight of 713.85 g/mol. Its IUPAC name is tert-butyl 5-[(Z)-1-[6-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(Z)-1-[6-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate
PubChem CID134528489
Molecular FormulaC40H48FN5O6
Molecular Weight713.85 g/mol
Exact Mass713.36
IUPAC Nametert-butyl 5-[(Z)-1-[6-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate
SMILESCC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1ccc2c(c1)c(F)nn2C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C40H48FN5O6/c1-10-30(27-15-12-11-13-16-27)35(28-18-20-32-31(25-28)36(41)43-46(32)38(49)52-40(5,6)7)29-19-21-33(42-26-29)50-24-23-45(37(48)51-39(2,3)4)22-14-17-34(47)44(8)9/h11-21,25-26H,10,22-24H2,1-9H3/b17-14+,35-30-
InChIKeyWBNYACOOOSOBOZ-ILBNAUOZSA-N
XLogP7.98
TPSA116.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.85
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 tert-butyl 5-[(Z)-1-[6-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[(Z)-1-[6-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate (CID 134528489) is tert-butyl 5-[(Z)-1-[6-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(Z)-1-[6-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(Z)-1-[6-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate is CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1ccc2c(c1)c(F)nn2C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl 5-[(Z)-1-[6-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate?
The InChIKey is WBNYACOOOSOBOZ-ILBNAUOZSA-N. The full InChI is InChI=1S/C40H48FN5O6/c1-10-30(27-15-12-11-13-16-27)35(28-18-20-32-31(25-28)36(41)43-46(32)38(49)52-40(5,6)7)29-19-21-33(42-26-29)50-24-23-45(37(48)51-39(2,3)4)22-14-17-34(47)44(8)9/h11-21,25-26H,10,22-24H2,1-9H3/b17-14+,35-30-.
What are the key properties of tert-butyl 5-[(Z)-1-[6-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate?
tert-butyl 5-[(Z)-1-[6-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate has a molecular weight of 713.85 g/mol, XLogP of 7.98, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(Z)-1-[6-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate is sourced from PubChem (CID 134528489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).