(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide

C39H43F4N5O5S — CID 155430051

IUPAC(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide
SMILESCN(C)C(=O)/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccc(S(C)(=O)=O)cc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1
InChIInChI=1S/C39H43F4N5O5S/c1-46(2)35(49)9-7-20-47-19-6-8-29(25-47)53-34-18-14-28(24-44-34)37(32(23-39(41,42)43)26-11-15-30(16-12-26)54(3,50)51)27-13-17-33-31(22-27)38(40)45-48(33)36-10-4-5-21-52-36/h7,9,11-18,22,24,29,36H,4-6,8,10,19-21,23,25H2,1-3H3/b9-7+,37-32-/t29-,36?/m1/s1
InChIKeyAHMNSURBJPZWBN-FBOSPODBSA-N
MW769.86 g/mol
LogP7.07
Rot. Bonds11

About (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-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-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide (PubChem CID 155430051) has the molecular formula C39H43F4N5O5S and a molecular weight of 769.86 g/mol. Its IUPAC name is (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide
PubChem CID155430051
Molecular FormulaC39H43F4N5O5S
Molecular Weight769.86 g/mol
Exact Mass769.29
IUPAC Name(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide
SMILESCN(C)C(=O)/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccc(S(C)(=O)=O)cc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1
InChIInChI=1S/C39H43F4N5O5S/c1-46(2)35(49)9-7-20-47-19-6-8-29(25-47)53-34-18-14-28(24-44-34)37(32(23-39(41,42)43)26-11-15-30(16-12-26)54(3,50)51)27-13-17-33-31(22-27)38(40)45-48(33)36-10-4-5-21-52-36/h7,9,11-18,22,24,29,36H,4-6,8,10,19-21,23,25H2,1-3H3/b9-7+,37-32-/t29-,36?/m1/s1
InChIKeyAHMNSURBJPZWBN-FBOSPODBSA-N
XLogP7.07
TPSA106.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.86
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide 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)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide?
The IUPAC name of (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide (CID 155430051) is (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide.
What is the SMILES notation for (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide?
The canonical SMILES for (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide is CN(C)C(=O)/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccc(S(C)(=O)=O)cc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1.
What is the InChIKey of (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide?
The InChIKey is AHMNSURBJPZWBN-FBOSPODBSA-N. The full InChI is InChI=1S/C39H43F4N5O5S/c1-46(2)35(49)9-7-20-47-19-6-8-29(25-47)53-34-18-14-28(24-44-34)37(32(23-39(41,42)43)26-11-15-30(16-12-26)54(3,50)51)27-13-17-33-31(22-27)38(40)45-48(33)36-10-4-5-21-52-36/h7,9,11-18,22,24,29,36H,4-6,8,10,19-21,23,25H2,1-3H3/b9-7+,37-32-/t29-,36?/m1/s1.
What are the key properties of (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-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-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide has a molecular weight of 769.86 g/mol, XLogP of 7.07, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide is sourced from PubChem (CID 155430051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).