[(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

C36H37F4N5O5 — CID 134519215

IUPAC[(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/CCOC(=O)NCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cn1
InChIInChI=1S/C36H37F4N5O5/c1-41-30(46)11-5-7-19-50-35(47)42-17-20-48-31-16-14-26(23-43-31)33(28(22-36(38,39)40)24-9-3-2-4-10-24)25-13-15-29-27(21-25)34(37)44-45(29)32-12-6-8-18-49-32/h2-5,9-11,13-16,21,23,32H,6-8,12,17-20,22H2,1H3,(H,41,46)(H,42,47)/b11-5+,33-28-
InChIKeyGKVJHRSEYFCHGA-SXELREOFSA-N
MW695.71 g/mol
LogP6.98
Rot. Bonds13

About [(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

[(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 134519215) has the molecular formula C36H37F4N5O5 and a molecular weight of 695.71 g/mol. Its IUPAC name is [(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 Name[(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 CID134519215
Molecular FormulaC36H37F4N5O5
Molecular Weight695.71 g/mol
Exact Mass695.27
IUPAC Name[(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/CCOC(=O)NCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cn1
InChIInChI=1S/C36H37F4N5O5/c1-41-30(46)11-5-7-19-50-35(47)42-17-20-48-31-16-14-26(23-43-31)33(28(22-36(38,39)40)24-9-3-2-4-10-24)25-13-15-29-27(21-25)34(37)44-45(29)32-12-6-8-18-49-32/h2-5,9-11,13-16,21,23,32H,6-8,12,17-20,22H2,1H3,(H,41,46)(H,42,47)/b11-5+,33-28-
InChIKeyGKVJHRSEYFCHGA-SXELREOFSA-N
XLogP6.98
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.71
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(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 [(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 134519215) is [(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 [(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 [(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/CCOC(=O)NCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cn1.
What is the InChIKey of [(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 GKVJHRSEYFCHGA-SXELREOFSA-N. The full InChI is InChI=1S/C36H37F4N5O5/c1-41-30(46)11-5-7-19-50-35(47)42-17-20-48-31-16-14-26(23-43-31)33(28(22-36(38,39)40)24-9-3-2-4-10-24)25-13-15-29-27(21-25)34(37)44-45(29)32-12-6-8-18-49-32/h2-5,9-11,13-16,21,23,32H,6-8,12,17-20,22H2,1H3,(H,41,46)(H,42,47)/b11-5+,33-28-.
What are the key properties of [(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?
[(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 695.71 g/mol, XLogP of 6.98, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 134519215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).