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

C38H41F4N5O3 — CID 163282649

About (E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)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-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide (PubChem CID 163282649) has the molecular formula C38H41F4N5O3 and a molecular weight of 691.77 g/mol. Its IUPAC name is (E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)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-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide
• PubChem CID: 163282649
• Molecular Formula: C38H41F4N5O3
• Molecular Weight: 691.77 g/mol
• Exact Mass: 691.31
• IUPAC Name: (E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide
• SMILES: CN(C)C(=O)/C=C/CN1CCC[C@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1
• InChI: InChI=1S/C38H41F4N5O3/c1-45(2)34(48)13-9-20-46-19-8-12-29(25-46)50-33-18-16-28(24-43-33)36(31(23-38(40,41)42)26-10-4-3-5-11-26)27-15-17-32-30(22-27)37(39)44-47(32)35-14-6-7-21-49-35/h3-5,9-11,13,15-18,22,24,29,35H,6-8,12,14,19-21,23,25H2,1-2H3/b13-9+,36-31-/t29-,35?/m0/s1
• InChIKey: JLUIYDOIIRRLNS-ICXGMKOBSA-N
• XLogP: 7.67
• TPSA: 72.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.77
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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-1-(oxan-2-yl)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-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide (CID 163282649) is (E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)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-1-(oxan-2-yl)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-1-(oxan-2-yl)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)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1.

What is the InChIKey of (E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide?

The InChIKey is JLUIYDOIIRRLNS-ICXGMKOBSA-N. The full InChI is InChI=1S/C38H41F4N5O3/c1-45(2)34(48)13-9-20-46-19-8-12-29(25-46)50-33-18-16-28(24-43-33)36(31(23-38(40,41)42)26-10-4-3-5-11-26)27-15-17-32-30(22-27)37(39)44-47(32)35-14-6-7-21-49-35/h3-5,9-11,13,15-18,22,24,29,35H,6-8,12,14,19-21,23,25H2,1-2H3/b13-9+,36-31-/t29-,35?/m0/s1.

What are the key properties of (E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)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-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide has a molecular weight of 691.77 g/mol, XLogP of 7.67, 10 rotatable bonds, 0 hydrogen bond donors, and 7 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-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide is sourced from PubChem (CID 163282649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).