[(E)-4-(methylamino)-4-oxobut-2-enyl]-[2-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamic acid

C36H36F4N4O5 — CID 134519272

IUPAC[(E)-4-(methylamino)-4-oxobut-2-enyl]-[2-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamic acid
SMILESCNC(=O)/C=C/CN(CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cc1)C(=O)O
InChIInChI=1S/C36H36F4N4O5/c1-41-31(45)10-7-18-43(35(46)47)19-21-48-27-15-12-25(13-16-27)33(29(23-36(38,39)40)24-8-3-2-4-9-24)26-14-17-30-28(22-26)34(37)42-44(30)32-11-5-6-20-49-32/h2-4,7-10,12-17,22,32H,5-6,11,18-21,23H2,1H3,(H,41,45)(H,46,47)/b10-7+,33-29+
InChIKeyKYYZQIHPOSUGFK-QYBKERMPSA-N
MW680.70 g/mol
LogP7.45
Rot. Bonds12

About [(E)-4-(methylamino)-4-oxobut-2-enyl]-[2-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamic acid

[(E)-4-(methylamino)-4-oxobut-2-enyl]-[2-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamic acid (PubChem CID 134519272) has the molecular formula C36H36F4N4O5 and a molecular weight of 680.70 g/mol. Its IUPAC name is [(E)-4-(methylamino)-4-oxobut-2-enyl]-[2-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamic acid.

Molecular Properties

Compound Name[(E)-4-(methylamino)-4-oxobut-2-enyl]-[2-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamic acid
PubChem CID134519272
Molecular FormulaC36H36F4N4O5
Molecular Weight680.70 g/mol
Exact Mass680.26
IUPAC Name[(E)-4-(methylamino)-4-oxobut-2-enyl]-[2-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamic acid
SMILESCNC(=O)/C=C/CN(CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cc1)C(=O)O
InChIInChI=1S/C36H36F4N4O5/c1-41-31(45)10-7-18-43(35(46)47)19-21-48-27-15-12-25(13-16-27)33(29(23-36(38,39)40)24-8-3-2-4-9-24)26-14-17-30-28(22-26)34(37)42-44(30)32-11-5-6-20-49-32/h2-4,7-10,12-17,22,32H,5-6,11,18-21,23H2,1H3,(H,41,45)(H,46,47)/b10-7+,33-29+
InChIKeyKYYZQIHPOSUGFK-QYBKERMPSA-N
XLogP7.45
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.70
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(methylamino)-4-oxobut-2-enyl]-[2-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamic acid?
The IUPAC name of [(E)-4-(methylamino)-4-oxobut-2-enyl]-[2-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamic acid (CID 134519272) is [(E)-4-(methylamino)-4-oxobut-2-enyl]-[2-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamic acid.
What is the SMILES notation for [(E)-4-(methylamino)-4-oxobut-2-enyl]-[2-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamic acid?
The canonical SMILES for [(E)-4-(methylamino)-4-oxobut-2-enyl]-[2-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamic acid is CNC(=O)/C=C/CN(CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cc1)C(=O)O.
What is the InChIKey of [(E)-4-(methylamino)-4-oxobut-2-enyl]-[2-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamic acid?
The InChIKey is KYYZQIHPOSUGFK-QYBKERMPSA-N. The full InChI is InChI=1S/C36H36F4N4O5/c1-41-31(45)10-7-18-43(35(46)47)19-21-48-27-15-12-25(13-16-27)33(29(23-36(38,39)40)24-8-3-2-4-9-24)26-14-17-30-28(22-26)34(37)42-44(30)32-11-5-6-20-49-32/h2-4,7-10,12-17,22,32H,5-6,11,18-21,23H2,1H3,(H,41,45)(H,46,47)/b10-7+,33-29+.
What are the key properties of [(E)-4-(methylamino)-4-oxobut-2-enyl]-[2-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamic acid?
[(E)-4-(methylamino)-4-oxobut-2-enyl]-[2-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamic acid has a molecular weight of 680.70 g/mol, XLogP of 7.45, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(methylamino)-4-oxobut-2-enyl]-[2-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamic acid is sourced from PubChem (CID 134519272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).