[(E)-5-(methylamino)-5-oxopent-3-enyl]-[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]carbamic acid

C36H37F4N5O5 — CID 134519212

IUPAC[(E)-5-(methylamino)-5-oxopent-3-enyl]-[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]carbamic acid
SMILESCNC(=O)/C=C/CCN(CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cn1)C(=O)O
InChIInChI=1S/C36H37F4N5O5/c1-41-30(46)11-5-7-17-44(35(47)48)18-20-49-31-16-14-26(23-42-31)33(28(22-36(38,39)40)24-9-3-2-4-10-24)25-13-15-29-27(21-25)34(37)43-45(29)32-12-6-8-19-50-32/h2-5,9-11,13-16,21,23,32H,6-8,12,17-20,22H2,1H3,(H,41,46)(H,47,48)/b11-5+,33-28-
InChIKeyZSOCGMRTGSVLIP-SXELREOFSA-N
MW695.71 g/mol
LogP7.23
Rot. Bonds13

About [(E)-5-(methylamino)-5-oxopent-3-enyl]-[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]carbamic acid

[(E)-5-(methylamino)-5-oxopent-3-enyl]-[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]carbamic acid (PubChem CID 134519212) 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]-[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]carbamic acid.

Molecular Properties

Compound Name[(E)-5-(methylamino)-5-oxopent-3-enyl]-[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]carbamic acid
PubChem CID134519212
Molecular FormulaC36H37F4N5O5
Molecular Weight695.71 g/mol
Exact Mass695.27
IUPAC Name[(E)-5-(methylamino)-5-oxopent-3-enyl]-[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]carbamic acid
SMILESCNC(=O)/C=C/CCN(CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cn1)C(=O)O
InChIInChI=1S/C36H37F4N5O5/c1-41-30(46)11-5-7-17-44(35(47)48)18-20-49-31-16-14-26(23-42-31)33(28(22-36(38,39)40)24-9-3-2-4-10-24)25-13-15-29-27(21-25)34(37)43-45(29)32-12-6-8-19-50-32/h2-5,9-11,13-16,21,23,32H,6-8,12,17-20,22H2,1H3,(H,41,46)(H,47,48)/b11-5+,33-28-
InChIKeyZSOCGMRTGSVLIP-SXELREOFSA-N
XLogP7.23
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.71
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(E)-5-(methylamino)-5-oxopent-3-enyl]-[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]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-5-(methylamino)-5-oxopent-3-enyl]-[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]carbamic acid?
The IUPAC name of [(E)-5-(methylamino)-5-oxopent-3-enyl]-[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]carbamic acid (CID 134519212) is [(E)-5-(methylamino)-5-oxopent-3-enyl]-[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]carbamic acid.
What is the SMILES notation for [(E)-5-(methylamino)-5-oxopent-3-enyl]-[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]carbamic acid?
The canonical SMILES for [(E)-5-(methylamino)-5-oxopent-3-enyl]-[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]carbamic acid is CNC(=O)/C=C/CCN(CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cn1)C(=O)O.
What is the InChIKey of [(E)-5-(methylamino)-5-oxopent-3-enyl]-[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]carbamic acid?
The InChIKey is ZSOCGMRTGSVLIP-SXELREOFSA-N. The full InChI is InChI=1S/C36H37F4N5O5/c1-41-30(46)11-5-7-17-44(35(47)48)18-20-49-31-16-14-26(23-42-31)33(28(22-36(38,39)40)24-9-3-2-4-10-24)25-13-15-29-27(21-25)34(37)43-45(29)32-12-6-8-19-50-32/h2-5,9-11,13-16,21,23,32H,6-8,12,17-20,22H2,1H3,(H,41,46)(H,47,48)/b11-5+,33-28-.
What are the key properties of [(E)-5-(methylamino)-5-oxopent-3-enyl]-[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]carbamic acid?
[(E)-5-(methylamino)-5-oxopent-3-enyl]-[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]carbamic acid has a molecular weight of 695.71 g/mol, XLogP of 7.23, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-(methylamino)-5-oxopent-3-enyl]-[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]carbamic acid is sourced from PubChem (CID 134519212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).