[(E)-4-(methylamino)-4-oxobut-2-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

C35H35F4N5O5 — CID 134519385

IUPAC[(E)-4-(methylamino)-4-oxobut-2-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/CN(CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cn1)C(=O)O
InChIInChI=1S/C35H35F4N5O5/c1-40-29(45)10-7-16-43(34(46)47)17-19-48-30-15-13-25(22-41-30)32(27(21-35(37,38)39)23-8-3-2-4-9-23)24-12-14-28-26(20-24)33(36)42-44(28)31-11-5-6-18-49-31/h2-4,7-10,12-15,20,22,31H,5-6,11,16-19,21H2,1H3,(H,40,45)(H,46,47)/b10-7+,32-27-
InChIKeyINIZGGOBTODFLA-PVHBLEMMSA-N
MW681.69 g/mol
LogP6.84
Rot. Bonds12

About [(E)-4-(methylamino)-4-oxobut-2-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)-4-(methylamino)-4-oxobut-2-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 134519385) has the molecular formula C35H35F4N5O5 and a molecular weight of 681.69 g/mol. Its IUPAC name is [(E)-4-(methylamino)-4-oxobut-2-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)-4-(methylamino)-4-oxobut-2-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 CID134519385
Molecular FormulaC35H35F4N5O5
Molecular Weight681.69 g/mol
Exact Mass681.26
IUPAC Name[(E)-4-(methylamino)-4-oxobut-2-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/CN(CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cn1)C(=O)O
InChIInChI=1S/C35H35F4N5O5/c1-40-29(45)10-7-16-43(34(46)47)17-19-48-30-15-13-25(22-41-30)32(27(21-35(37,38)39)23-8-3-2-4-9-23)24-12-14-28-26(20-24)33(36)42-44(28)31-11-5-6-18-49-31/h2-4,7-10,12-15,20,22,31H,5-6,11,16-19,21H2,1H3,(H,40,45)(H,46,47)/b10-7+,32-27-
InChIKeyINIZGGOBTODFLA-PVHBLEMMSA-N
XLogP6.84
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.69
LogP ≤ 56.84
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)-4-(methylamino)-4-oxobut-2-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)-4-(methylamino)-4-oxobut-2-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)-4-(methylamino)-4-oxobut-2-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 134519385) is [(E)-4-(methylamino)-4-oxobut-2-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)-4-(methylamino)-4-oxobut-2-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)-4-(methylamino)-4-oxobut-2-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/CN(CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cn1)C(=O)O.
What is the InChIKey of [(E)-4-(methylamino)-4-oxobut-2-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 INIZGGOBTODFLA-PVHBLEMMSA-N. The full InChI is InChI=1S/C35H35F4N5O5/c1-40-29(45)10-7-16-43(34(46)47)17-19-48-30-15-13-25(22-41-30)32(27(21-35(37,38)39)23-8-3-2-4-9-23)24-12-14-28-26(20-24)33(36)42-44(28)31-11-5-6-18-49-31/h2-4,7-10,12-15,20,22,31H,5-6,11,16-19,21H2,1H3,(H,40,45)(H,46,47)/b10-7+,32-27-.
What are the key properties of [(E)-4-(methylamino)-4-oxobut-2-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)-4-(methylamino)-4-oxobut-2-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 681.69 g/mol, XLogP of 6.84, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(methylamino)-4-oxobut-2-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 134519385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).