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

C34H35F4N5O4S — CID 155430143

IUPAC(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-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)c3ccc4n[nH]c(F)c4c3)cn2)C1
InChIInChI=1S/C34H35F4N5O4S/c1-42(2)31(44)7-5-17-43-16-4-6-25(21-43)47-30-15-11-24(20-39-30)32(23-10-14-29-27(18-23)33(35)41-40-29)28(19-34(36,37)38)22-8-12-26(13-9-22)48(3,45)46/h5,7-15,18,20,25H,4,6,16-17,19,21H2,1-3H3,(H,40,41)/b7-5+,32-28-/t25-/m1/s1
InChIKeyXNZDJGQLINRIKI-HDCALVHVSA-N
MW685.74 g/mol
LogP5.90
Rot. Bonds10

About (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-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-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide (PubChem CID 155430143) has the molecular formula C34H35F4N5O4S and a molecular weight of 685.74 g/mol. Its IUPAC name is (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-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-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide
PubChem CID155430143
Molecular FormulaC34H35F4N5O4S
Molecular Weight685.74 g/mol
Exact Mass685.23
IUPAC Name(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-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)c3ccc4n[nH]c(F)c4c3)cn2)C1
InChIInChI=1S/C34H35F4N5O4S/c1-42(2)31(44)7-5-17-43-16-4-6-25(21-43)47-30-15-11-24(20-39-30)32(23-10-14-29-27(18-23)33(35)41-40-29)28(19-34(36,37)38)22-8-12-26(13-9-22)48(3,45)46/h5,7-15,18,20,25H,4,6,16-17,19,21H2,1-3H3,(H,40,41)/b7-5+,32-28-/t25-/m1/s1
InChIKeyXNZDJGQLINRIKI-HDCALVHVSA-N
XLogP5.90
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.74
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide with MolForge

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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-2H-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-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide (CID 155430143) is (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-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-2H-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-2H-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)c3ccc4n[nH]c(F)c4c3)cn2)C1.
What is the InChIKey of (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide?
The InChIKey is XNZDJGQLINRIKI-HDCALVHVSA-N. The full InChI is InChI=1S/C34H35F4N5O4S/c1-42(2)31(44)7-5-17-43-16-4-6-25(21-43)47-30-15-11-24(20-39-30)32(23-10-14-29-27(18-23)33(35)41-40-29)28(19-34(36,37)38)22-8-12-26(13-9-22)48(3,45)46/h5,7-15,18,20,25H,4,6,16-17,19,21H2,1-3H3,(H,40,41)/b7-5+,32-28-/t25-/m1/s1.
What are the key properties of (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-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-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide has a molecular weight of 685.74 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide is sourced from PubChem (CID 155430143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).