tert-butyl N-[(E)-5-(methylamino)-5-oxopent-3-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate

C40H45F4N5O5 — CID 134530732

IUPACtert-butyl N-[(E)-5-(methylamino)-5-oxopent-3-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate
SMILESCNC(=O)/C=C/CCN(CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C40H45F4N5O5/c1-39(2,3)54-38(51)48(20-10-8-14-33(50)45-4)21-23-52-34-19-17-29(26-46-34)36(31(25-40(42,43)44)27-12-6-5-7-13-27)28-16-18-32-30(24-28)37(41)47-49(32)35-15-9-11-22-53-35/h5-8,12-14,16-19,24,26,35H,9-11,15,20-23,25H2,1-4H3,(H,45,50)/b14-8+,36-31-
InChIKeyFZYFJLWMYFQXDC-QXYUWFJQSA-N
MW751.82 g/mol
LogP8.49
Rot. Bonds13

About tert-butyl N-[(E)-5-(methylamino)-5-oxopent-3-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate

tert-butyl N-[(E)-5-(methylamino)-5-oxopent-3-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate (PubChem CID 134530732) has the molecular formula C40H45F4N5O5 and a molecular weight of 751.82 g/mol. Its IUPAC name is tert-butyl N-[(E)-5-(methylamino)-5-oxopent-3-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-5-(methylamino)-5-oxopent-3-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate
PubChem CID134530732
Molecular FormulaC40H45F4N5O5
Molecular Weight751.82 g/mol
Exact Mass751.34
IUPAC Nametert-butyl N-[(E)-5-(methylamino)-5-oxopent-3-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate
SMILESCNC(=O)/C=C/CCN(CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C40H45F4N5O5/c1-39(2,3)54-38(51)48(20-10-8-14-33(50)45-4)21-23-52-34-19-17-29(26-46-34)36(31(25-40(42,43)44)27-12-6-5-7-13-27)28-16-18-32-30(24-28)37(41)47-49(32)35-15-9-11-22-53-35/h5-8,12-14,16-19,24,26,35H,9-11,15,20-23,25H2,1-4H3,(H,45,50)/b14-8+,36-31-
InChIKeyFZYFJLWMYFQXDC-QXYUWFJQSA-N
XLogP8.49
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.82
LogP ≤ 58.49
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)-5-(methylamino)-5-oxopent-3-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-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)-5-(methylamino)-5-oxopent-3-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-5-(methylamino)-5-oxopent-3-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate (CID 134530732) is tert-butyl N-[(E)-5-(methylamino)-5-oxopent-3-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-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)-5-(methylamino)-5-oxopent-3-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-5-(methylamino)-5-oxopent-3-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate is CNC(=O)/C=C/CCN(CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-5-(methylamino)-5-oxopent-3-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate?
The InChIKey is FZYFJLWMYFQXDC-QXYUWFJQSA-N. The full InChI is InChI=1S/C40H45F4N5O5/c1-39(2,3)54-38(51)48(20-10-8-14-33(50)45-4)21-23-52-34-19-17-29(26-46-34)36(31(25-40(42,43)44)27-12-6-5-7-13-27)28-16-18-32-30(24-28)37(41)47-49(32)35-15-9-11-22-53-35/h5-8,12-14,16-19,24,26,35H,9-11,15,20-23,25H2,1-4H3,(H,45,50)/b14-8+,36-31-.
What are the key properties of tert-butyl N-[(E)-5-(methylamino)-5-oxopent-3-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate?
tert-butyl N-[(E)-5-(methylamino)-5-oxopent-3-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate has a molecular weight of 751.82 g/mol, XLogP of 8.49, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-5-(methylamino)-5-oxopent-3-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate is sourced from PubChem (CID 134530732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).