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

C33H33F4N5O2 — CID 155429914

IUPAC(E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-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)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1
InChIInChI=1S/C33H33F4N5O2/c1-41(2)30(43)11-7-17-42-16-6-10-25(21-42)44-29-15-13-24(20-38-29)31(23-12-14-28-26(18-23)32(34)40-39-28)27(19-33(35,36)37)22-8-4-3-5-9-22/h3-5,7-9,11-15,18,20,25H,6,10,16-17,19,21H2,1-2H3,(H,39,40)/b11-7+,31-27-/t25-/m0/s1
InChIKeyFHVKFKBORUYFSG-ZRDVDFKQSA-N
MW607.65 g/mol
LogP6.50
Rot. Bonds9

About (E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide

(E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide (PubChem CID 155429914) has the molecular formula C33H33F4N5O2 and a molecular weight of 607.65 g/mol. Its IUPAC name is (E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide
PubChem CID155429914
Molecular FormulaC33H33F4N5O2
Molecular Weight607.65 g/mol
Exact Mass607.26
IUPAC Name(E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-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)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1
InChIInChI=1S/C33H33F4N5O2/c1-41(2)30(43)11-7-17-42-16-6-10-25(21-42)44-29-15-13-24(20-38-29)31(23-12-14-28-26(18-23)32(34)40-39-28)27(19-33(35,36)37)22-8-4-3-5-9-22/h3-5,7-9,11-15,18,20,25H,6,10,16-17,19,21H2,1-2H3,(H,39,40)/b11-7+,31-27-/t25-/m0/s1
InChIKeyFHVKFKBORUYFSG-ZRDVDFKQSA-N
XLogP6.50
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.65
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-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-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide?
The IUPAC name of (E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide (CID 155429914) is (E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide.
What is the SMILES notation for (E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide?
The canonical SMILES for (E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-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)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.
What is the InChIKey of (E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide?
The InChIKey is FHVKFKBORUYFSG-ZRDVDFKQSA-N. The full InChI is InChI=1S/C33H33F4N5O2/c1-41(2)30(43)11-7-17-42-16-6-10-25(21-42)44-29-15-13-24(20-38-29)31(23-12-14-28-26(18-23)32(34)40-39-28)27(19-33(35,36)37)22-8-4-3-5-9-22/h3-5,7-9,11-15,18,20,25H,6,10,16-17,19,21H2,1-2H3,(H,39,40)/b11-7+,31-27-/t25-/m0/s1.
What are the key properties of (E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide?
(E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide has a molecular weight of 607.65 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide is sourced from PubChem (CID 155429914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).