(E)-4-bromo-1-morpholin-4-ylbut-2-en-1-one;bis((E)-1-morpholin-4-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one);2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethanamine

C98H96BrF12N13O9 — CID 167543289

IUPAC(E)-4-bromo-1-morpholin-4-ylbut-2-en-1-one;bis((E)-1-morpholin-4-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one);2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethanamine
SMILESNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1.O=C(/C=C/CBr)N1CCOCC1.O=C(/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1)N1CCOCC1.O=C(/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1)N1CCOCC1
InChIInChI=1S/2C33H32F4N4O3.C24H20F4N4O.C8H12BrNO2/c2*34-32-26-20-24(11-13-28(26)39-40-32)31(27(21-33(35,36)37)23-8-4-3-5-9-23)25-12-14-29(38-22-25)44-17-7-2-1-6-10-30(42)41-15-18-43-19-16-41;25-23-18-12-16(6-8-20(18)31-32-23)22(17-7-9-21(30-14-17)33-11-10-29)19(13-24(26,27)28)15-4-2-1-3-5-15;9-3-1-2-8(11)10-4-6-12-7-5-10/h2*3-6,8-14,20,22H,1-2,7,15-19,21H2,(H,39,40);1-9,12,14H,10-11,13,29H2,(H,31,32);1-2H,3-7H2/b2*10-6+,31-27-;22-19-;2-1+
InChIKeyBLYGIWKEBSIPGQ-QVZZVNBVSA-N
MW1907.81 g/mol
LogP20.09
Rot. Bonds31

About (E)-4-bromo-1-morpholin-4-ylbut-2-en-1-one;bis((E)-1-morpholin-4-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one);2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethanamine

(E)-4-bromo-1-morpholin-4-ylbut-2-en-1-one;bis((E)-1-morpholin-4-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one);2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethanamine (PubChem CID 167543289) has the molecular formula C98H96BrF12N13O9 and a molecular weight of 1907.81 g/mol. Its IUPAC name is (E)-4-bromo-1-morpholin-4-ylbut-2-en-1-one;bis((E)-1-morpholin-4-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one);2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethanamine.

Molecular Properties

Compound Name(E)-4-bromo-1-morpholin-4-ylbut-2-en-1-one;bis((E)-1-morpholin-4-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one);2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethanamine
PubChem CID167543289
Molecular FormulaC98H96BrF12N13O9
Molecular Weight1907.81 g/mol
Exact Mass1905.64
IUPAC Name(E)-4-bromo-1-morpholin-4-ylbut-2-en-1-one;bis((E)-1-morpholin-4-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one);2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethanamine
SMILESNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1.O=C(/C=C/CBr)N1CCOCC1.O=C(/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1)N1CCOCC1.O=C(/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1)N1CCOCC1
InChIInChI=1S/2C33H32F4N4O3.C24H20F4N4O.C8H12BrNO2/c2*34-32-26-20-24(11-13-28(26)39-40-32)31(27(21-33(35,36)37)23-8-4-3-5-9-23)25-12-14-29(38-22-25)44-17-7-2-1-6-10-30(42)41-15-18-43-19-16-41;25-23-18-12-16(6-8-20(18)31-32-23)22(17-7-9-21(30-14-17)33-11-10-29)19(13-24(26,27)28)15-4-2-1-3-5-15;9-3-1-2-8(11)10-4-6-12-7-5-10/h2*3-6,8-14,20,22H,1-2,7,15-19,21H2,(H,39,40);1-9,12,14H,10-11,13,29H2,(H,31,32);1-2H,3-7H2/b2*10-6+,31-27-;22-19-;2-1+
InChIKeyBLYGIWKEBSIPGQ-QVZZVNBVSA-N
XLogP20.09
TPSA267.04 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001907.81
LogP ≤ 520.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (E)-4-bromo-1-morpholin-4-ylbut-2-en-1-one;bis((E)-1-morpholin-4-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one);2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethanamine with MolForge

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

Launch Full Analysis

Related Compounds

H3B-6545
CID 124091099
(E)-N,N-dimethyl-4-[2-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]pyridin-2-yl]oxyethylamino]but-2-enamide
CID 124091040
N,N-dimethyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide
CID 173660240
(E)-4-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]-N,N-dimethylbut-2-enamide
CID 124090812
(E)-N,N-dimethyl-4-[2-[[5-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide
CID 124091043
(E)-N,N-dimethyl-4-[2-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(3-fluoropyridin-4-yl)but-1-enyl]pyridin-2-yl]oxyethylamino]but-2-enamide
CID 124091082
(E)-4-[2-[[5-[(Z)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]-2-pyridinyl]oxy]ethylamino]-N,N-dimethylbut-2-enamide
CID 124091086
(E)-2,3-dimethyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide
CID 124107727
(E)-N,N-dimethyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide
CID 134493071
[(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
[(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
1-pyrrolidin-1-yl-4-[2-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]pyridin-2-yl]oxyethylamino]butan-1-one
CID 134519222

Frequently Asked Questions

What is the IUPAC name of (E)-4-bromo-1-morpholin-4-ylbut-2-en-1-one;bis((E)-1-morpholin-4-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one);2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethanamine?
The IUPAC name of (E)-4-bromo-1-morpholin-4-ylbut-2-en-1-one;bis((E)-1-morpholin-4-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one);2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethanamine (CID 167543289) is (E)-4-bromo-1-morpholin-4-ylbut-2-en-1-one;bis((E)-1-morpholin-4-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one);2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethanamine.
What is the SMILES notation for (E)-4-bromo-1-morpholin-4-ylbut-2-en-1-one;bis((E)-1-morpholin-4-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one);2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethanamine?
The canonical SMILES for (E)-4-bromo-1-morpholin-4-ylbut-2-en-1-one;bis((E)-1-morpholin-4-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one);2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethanamine is NCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1.O=C(/C=C/CBr)N1CCOCC1.O=C(/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1)N1CCOCC1.O=C(/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1)N1CCOCC1.
What is the InChIKey of (E)-4-bromo-1-morpholin-4-ylbut-2-en-1-one;bis((E)-1-morpholin-4-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one);2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethanamine?
The InChIKey is BLYGIWKEBSIPGQ-QVZZVNBVSA-N. The full InChI is InChI=1S/2C33H32F4N4O3.C24H20F4N4O.C8H12BrNO2/c2*34-32-26-20-24(11-13-28(26)39-40-32)31(27(21-33(35,36)37)23-8-4-3-5-9-23)25-12-14-29(38-22-25)44-17-7-2-1-6-10-30(42)41-15-18-43-19-16-41;25-23-18-12-16(6-8-20(18)31-32-23)22(17-7-9-21(30-14-17)33-11-10-29)19(13-24(26,27)28)15-4-2-1-3-5-15;9-3-1-2-8(11)10-4-6-12-7-5-10/h2*3-6,8-14,20,22H,1-2,7,15-19,21H2,(H,39,40);1-9,12,14H,10-11,13,29H2,(H,31,32);1-2H,3-7H2/b2*10-6+,31-27-;22-19-;2-1+.
What are the key properties of (E)-4-bromo-1-morpholin-4-ylbut-2-en-1-one;bis((E)-1-morpholin-4-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one);2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethanamine?
(E)-4-bromo-1-morpholin-4-ylbut-2-en-1-one;bis((E)-1-morpholin-4-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one);2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethanamine has a molecular weight of 1907.81 g/mol, XLogP of 20.09, 31 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bromo-1-morpholin-4-ylbut-2-en-1-one;bis((E)-1-morpholin-4-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one);2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethanamine is sourced from PubChem (CID 167543289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).