tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate

C39H44F3N5O5 — CID 134530737

IUPACtert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate
SMILESCNC(=O)/C=C/CN(CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(cnn3C3CCCCO3)c2)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C39H44F3N5O5/c1-38(2,3)52-37(49)46(19-10-13-33(48)43-4)20-22-50-34-18-16-29(25-44-34)36(31(24-39(40,41)42)27-11-6-5-7-12-27)28-15-17-32-30(23-28)26-45-47(32)35-14-8-9-21-51-35/h5-7,10-13,15-18,23,25-26,35H,8-9,14,19-22,24H2,1-4H3,(H,43,48)/b13-10+,36-31-
InChIKeyDRJYESNAXOBWKN-ZYWSEKJQSA-N
MW719.80 g/mol
LogP7.96
Rot. Bonds12

About tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate

tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate (PubChem CID 134530737) has the molecular formula C39H44F3N5O5 and a molecular weight of 719.80 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate
PubChem CID134530737
Molecular FormulaC39H44F3N5O5
Molecular Weight719.80 g/mol
Exact Mass719.33
IUPAC Nametert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate
SMILESCNC(=O)/C=C/CN(CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(cnn3C3CCCCO3)c2)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C39H44F3N5O5/c1-38(2,3)52-37(49)46(19-10-13-33(48)43-4)20-22-50-34-18-16-29(25-44-34)36(31(24-39(40,41)42)27-11-6-5-7-12-27)28-15-17-32-30(23-28)26-45-47(32)35-14-8-9-21-51-35/h5-7,10-13,15-18,23,25-26,35H,8-9,14,19-22,24H2,1-4H3,(H,43,48)/b13-10+,36-31-
InChIKeyDRJYESNAXOBWKN-ZYWSEKJQSA-N
XLogP7.96
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.80
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate (CID 134530737) is tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate is CNC(=O)/C=C/CN(CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(cnn3C3CCCCO3)c2)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate?
The InChIKey is DRJYESNAXOBWKN-ZYWSEKJQSA-N. The full InChI is InChI=1S/C39H44F3N5O5/c1-38(2,3)52-37(49)46(19-10-13-33(48)43-4)20-22-50-34-18-16-29(25-44-34)36(31(24-39(40,41)42)27-11-6-5-7-12-27)28-15-17-32-30(23-28)26-45-47(32)35-14-8-9-21-51-35/h5-7,10-13,15-18,23,25-26,35H,8-9,14,19-22,24H2,1-4H3,(H,43,48)/b13-10+,36-31-.
What are the key properties of tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate?
tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate has a molecular weight of 719.80 g/mol, XLogP of 7.96, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate is sourced from PubChem (CID 134530737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).