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

C33H32F5N5O2 — CID 155430018

IUPAC(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-fluorophenyl)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(F)cc3)c3ccc4n[nH]c(F)c4c3)cn2)C1
InChIInChI=1S/C33H32F5N5O2/c1-42(2)30(44)6-4-16-43-15-3-5-25(20-43)45-29-14-10-23(19-39-29)31(22-9-13-28-26(17-22)32(35)41-40-28)27(18-33(36,37)38)21-7-11-24(34)12-8-21/h4,6-14,17,19,25H,3,5,15-16,18,20H2,1-2H3,(H,40,41)/b6-4+,31-27-/t25-/m1/s1
InChIKeyVKYVLQBCGRPOPK-CLCAHZLKSA-N
MW625.64 g/mol
LogP6.64
Rot. Bonds9

About (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-fluorophenyl)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-fluorophenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide (PubChem CID 155430018) has the molecular formula C33H32F5N5O2 and a molecular weight of 625.64 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-fluorophenyl)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-fluorophenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide
PubChem CID155430018
Molecular FormulaC33H32F5N5O2
Molecular Weight625.64 g/mol
Exact Mass625.25
IUPAC Name(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-fluorophenyl)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(F)cc3)c3ccc4n[nH]c(F)c4c3)cn2)C1
InChIInChI=1S/C33H32F5N5O2/c1-42(2)30(44)6-4-16-43-15-3-5-25(20-43)45-29-14-10-23(19-39-29)31(22-9-13-28-26(17-22)32(35)41-40-28)27(18-33(36,37)38)21-7-11-24(34)12-8-21/h4,6-14,17,19,25H,3,5,15-16,18,20H2,1-2H3,(H,40,41)/b6-4+,31-27-/t25-/m1/s1
InChIKeyVKYVLQBCGRPOPK-CLCAHZLKSA-N
XLogP6.64
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.64
LogP ≤ 56.64
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-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide (CID 155430018) is (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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(F)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-fluorophenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide?
The InChIKey is VKYVLQBCGRPOPK-CLCAHZLKSA-N. The full InChI is InChI=1S/C33H32F5N5O2/c1-42(2)30(44)6-4-16-43-15-3-5-25(20-43)45-29-14-10-23(19-39-29)31(22-9-13-28-26(17-22)32(35)41-40-28)27(18-33(36,37)38)21-7-11-24(34)12-8-21/h4,6-14,17,19,25H,3,5,15-16,18,20H2,1-2H3,(H,40,41)/b6-4+,31-27-/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-fluorophenyl)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-fluorophenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide has a molecular weight of 625.64 g/mol, XLogP of 6.64, 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-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-fluorophenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide is sourced from PubChem (CID 155430018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).