(E)-4-bromo-N,N-dimethylbut-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-pyrrolidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole

C106H110BrF12N15O8 — CID 167571590

IUPAC(E)-4-bromo-N,N-dimethylbut-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-pyrrolidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole
SMILESCN(C)C(=O)/C=C/CBr.CN(C)C(=O)/C=C/CN1CC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1.CN(C)C(=O)/C=C/CN1CC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.Fc1nn(C2CCCCO2)c2ccc(/C(=C(\CC(F)(F)F)c3ccccc3)c3ccc(O[C@@H]4CCNC4)nc3)cc12
InChIInChI=1S/C37H39F4N5O3.C32H31F4N5O2.C31H30F4N4O2.C6H10BrNO/c1-44(2)33(47)11-8-18-45-19-17-28(24-45)49-32-16-14-27(23-42-32)35(30(22-37(39,40)41)25-9-4-3-5-10-25)26-13-15-31-29(21-26)36(38)43-46(31)34-12-6-7-20-48-34;1-40(2)29(42)9-6-15-41-16-14-24(20-41)43-28-13-11-23(19-37-28)30(22-10-12-27-25(17-22)31(33)39-38-27)26(18-32(34,35)36)21-7-4-3-5-8-21;32-30-24-16-21(9-11-26(24)39(38-30)28-8-4-5-15-40-28)29(25(17-31(33,34)35)20-6-2-1-3-7-20)22-10-12-27(37-18-22)41-23-13-14-36-19-23;1-8(2)6(9)4-3-5-7/h3-5,8-11,13-16,21,23,28,34H,6-7,12,17-20,22,24H2,1-2H3;3-13,17,19,24H,14-16,18,20H2,1-2H3,(H,38,39);1-3,6-7,9-12,16,18,23,28,36H,4-5,8,13-15,17,19H2;3-4H,5H2,1-2H3/b11-8+,35-30-;9-6+,30-26-;29-25-;4-3+/t28-,34?;24-;23-,28?;/m111./s1
InChIKeyFZBJCJLAUQHRBJ-QZVQDOJWSA-N
MW2030.02 g/mol
LogP21.33
Rot. Bonds28

About (E)-4-bromo-N,N-dimethylbut-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-pyrrolidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole

(E)-4-bromo-N,N-dimethylbut-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-pyrrolidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole (PubChem CID 167571590) has the molecular formula C106H110BrF12N15O8 and a molecular weight of 2030.02 g/mol. Its IUPAC name is (E)-4-bromo-N,N-dimethylbut-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-pyrrolidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole.

Molecular Properties

Compound Name(E)-4-bromo-N,N-dimethylbut-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-pyrrolidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole
PubChem CID167571590
Molecular FormulaC106H110BrF12N15O8
Molecular Weight2030.02 g/mol
Exact Mass2027.77
IUPAC Name(E)-4-bromo-N,N-dimethylbut-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-pyrrolidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole
SMILESCN(C)C(=O)/C=C/CBr.CN(C)C(=O)/C=C/CN1CC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1.CN(C)C(=O)/C=C/CN1CC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.Fc1nn(C2CCCCO2)c2ccc(/C(=C(\CC(F)(F)F)c3ccccc3)c3ccc(O[C@@H]4CCNC4)nc3)cc12
InChIInChI=1S/C37H39F4N5O3.C32H31F4N5O2.C31H30F4N4O2.C6H10BrNO/c1-44(2)33(47)11-8-18-45-19-17-28(24-45)49-32-16-14-27(23-42-32)35(30(22-37(39,40)41)25-9-4-3-5-10-25)26-13-15-31-29(21-26)36(38)43-46(31)34-12-6-7-20-48-34;1-40(2)29(42)9-6-15-41-16-14-24(20-41)43-28-13-11-23(19-37-28)30(22-10-12-27-25(17-22)31(33)39-38-27)26(18-32(34,35)36)21-7-4-3-5-8-21;32-30-24-16-21(9-11-26(24)39(38-30)28-8-4-5-15-40-28)29(25(17-31(33,34)35)20-6-2-1-3-7-20)22-10-12-27(37-18-22)41-23-13-14-36-19-23;1-8(2)6(9)4-3-5-7/h3-5,8-11,13-16,21,23,28,34H,6-7,12,17-20,22,24H2,1-2H3;3-13,17,19,24H,14-16,18,20H2,1-2H3,(H,38,39);1-3,6-7,9-12,16,18,23,28,36H,4-5,8,13-15,17,19H2;3-4H,5H2,1-2H3/b11-8+,35-30-;9-6+,30-26-;29-25-;4-3+/t28-,34?;24-;23-,28?;/m111./s1
InChIKeyFZBJCJLAUQHRBJ-QZVQDOJWSA-N
XLogP21.33
TPSA228.58 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002030.02
LogP ≤ 521.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'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-N,N-dimethylbut-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-pyrrolidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole 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-bromo-N,N-dimethylbut-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-pyrrolidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole?
The IUPAC name of (E)-4-bromo-N,N-dimethylbut-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-pyrrolidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole (CID 167571590) is (E)-4-bromo-N,N-dimethylbut-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-pyrrolidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole.
What is the SMILES notation for (E)-4-bromo-N,N-dimethylbut-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-pyrrolidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole?
The canonical SMILES for (E)-4-bromo-N,N-dimethylbut-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-pyrrolidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole is CN(C)C(=O)/C=C/CBr.CN(C)C(=O)/C=C/CN1CC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1.CN(C)C(=O)/C=C/CN1CC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.Fc1nn(C2CCCCO2)c2ccc(/C(=C(\CC(F)(F)F)c3ccccc3)c3ccc(O[C@@H]4CCNC4)nc3)cc12.
What is the InChIKey of (E)-4-bromo-N,N-dimethylbut-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-pyrrolidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole?
The InChIKey is FZBJCJLAUQHRBJ-QZVQDOJWSA-N. The full InChI is InChI=1S/C37H39F4N5O3.C32H31F4N5O2.C31H30F4N4O2.C6H10BrNO/c1-44(2)33(47)11-8-18-45-19-17-28(24-45)49-32-16-14-27(23-42-32)35(30(22-37(39,40)41)25-9-4-3-5-10-25)26-13-15-31-29(21-26)36(38)43-46(31)34-12-6-7-20-48-34;1-40(2)29(42)9-6-15-41-16-14-24(20-41)43-28-13-11-23(19-37-28)30(22-10-12-27-25(17-22)31(33)39-38-27)26(18-32(34,35)36)21-7-4-3-5-8-21;32-30-24-16-21(9-11-26(24)39(38-30)28-8-4-5-15-40-28)29(25(17-31(33,34)35)20-6-2-1-3-7-20)22-10-12-27(37-18-22)41-23-13-14-36-19-23;1-8(2)6(9)4-3-5-7/h3-5,8-11,13-16,21,23,28,34H,6-7,12,17-20,22,24H2,1-2H3;3-13,17,19,24H,14-16,18,20H2,1-2H3,(H,38,39);1-3,6-7,9-12,16,18,23,28,36H,4-5,8,13-15,17,19H2;3-4H,5H2,1-2H3/b11-8+,35-30-;9-6+,30-26-;29-25-;4-3+/t28-,34?;24-;23-,28?;/m111./s1.
What are the key properties of (E)-4-bromo-N,N-dimethylbut-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-pyrrolidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole?
(E)-4-bromo-N,N-dimethylbut-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-pyrrolidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole has a molecular weight of 2030.02 g/mol, XLogP of 21.33, 28 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bromo-N,N-dimethylbut-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-pyrrolidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole is sourced from PubChem (CID 167571590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).