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

C40H44F4N6O4 — CID 155430044

IUPAC(E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide
SMILESCC(=O)Nc1ccc(/C(CC(F)(F)F)=C(\c2ccc(O[C@@H]3CCCN(C/C=C/C(=O)N(C)C)C3)nc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cc1
InChIInChI=1S/C40H44F4N6O4/c1-26(51)46-30-15-11-27(12-16-30)33(23-40(42,43)44)38(28-13-17-34-32(22-28)39(41)47-50(34)37-10-4-5-21-53-37)29-14-18-35(45-24-29)54-31-8-6-19-49(25-31)20-7-9-36(52)48(2)3/h7,9,11-18,22,24,31,37H,4-6,8,10,19-21,23,25H2,1-3H3,(H,46,51)/b9-7+,38-33-/t31-,37?/m1/s1
InChIKeyIYYYCZZOSUDAII-MOVHDPPCSA-N
MW748.82 g/mol
LogP7.63
Rot. Bonds11

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

(E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide (PubChem CID 155430044) has the molecular formula C40H44F4N6O4 and a molecular weight of 748.82 g/mol. Its IUPAC name is (E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide
PubChem CID155430044
Molecular FormulaC40H44F4N6O4
Molecular Weight748.82 g/mol
Exact Mass748.34
IUPAC Name(E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide
SMILESCC(=O)Nc1ccc(/C(CC(F)(F)F)=C(\c2ccc(O[C@@H]3CCCN(C/C=C/C(=O)N(C)C)C3)nc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cc1
InChIInChI=1S/C40H44F4N6O4/c1-26(51)46-30-15-11-27(12-16-30)33(23-40(42,43)44)38(28-13-17-34-32(22-28)39(41)47-50(34)37-10-4-5-21-53-37)29-14-18-35(45-24-29)54-31-8-6-19-49(25-31)20-7-9-36(52)48(2)3/h7,9,11-18,22,24,31,37H,4-6,8,10,19-21,23,25H2,1-3H3,(H,46,51)/b9-7+,38-33-/t31-,37?/m1/s1
InChIKeyIYYYCZZOSUDAII-MOVHDPPCSA-N
XLogP7.63
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.82
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide?
The IUPAC name of (E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide (CID 155430044) is (E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide.
What is the SMILES notation for (E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide?
The canonical SMILES for (E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide is CC(=O)Nc1ccc(/C(CC(F)(F)F)=C(\c2ccc(O[C@@H]3CCCN(C/C=C/C(=O)N(C)C)C3)nc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cc1.
What is the InChIKey of (E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide?
The InChIKey is IYYYCZZOSUDAII-MOVHDPPCSA-N. The full InChI is InChI=1S/C40H44F4N6O4/c1-26(51)46-30-15-11-27(12-16-30)33(23-40(42,43)44)38(28-13-17-34-32(22-28)39(41)47-50(34)37-10-4-5-21-53-37)29-14-18-35(45-24-29)54-31-8-6-19-49(25-31)20-7-9-36(52)48(2)3/h7,9,11-18,22,24,31,37H,4-6,8,10,19-21,23,25H2,1-3H3,(H,46,51)/b9-7+,38-33-/t31-,37?/m1/s1.
What are the key properties of (E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide?
(E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide has a molecular weight of 748.82 g/mol, XLogP of 7.63, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide is sourced from PubChem (CID 155430044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).