(E)-4-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]-1-pyrrolidin-1-ylbut-2-en-1-one

C32H34FN5O2 — CID 134519255

About (E)-4-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]-1-pyrrolidin-1-ylbut-2-en-1-one

(E)-4-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]-1-pyrrolidin-1-ylbut-2-en-1-one (PubChem CID 134519255) has the molecular formula C32H34FN5O2 and a molecular weight of 539.66 g/mol. Its IUPAC name is (E)-4-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]-1-pyrrolidin-1-ylbut-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]-1-pyrrolidin-1-ylbut-2-en-1-one
• PubChem CID: 134519255
• Molecular Formula: C32H34FN5O2
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.27
• IUPAC Name: (E)-4-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]-1-pyrrolidin-1-ylbut-2-en-1-one
• SMILES: CC/C(=C(/c1ccc(OCCNC/C=C/C(=O)N2CCCC2)nc1)c1ccc2n[nH]c(F)c2c1)c1ccccc1
• InChI: InChI=1S/C32H34FN5O2/c1-2-26(23-9-4-3-5-10-23)31(24-12-14-28-27(21-24)32(33)37-36-28)25-13-15-29(35-22-25)40-20-17-34-16-8-11-30(39)38-18-6-7-19-38/h3-5,8-15,21-22,34H,2,6-7,16-20H2,1H3,(H,36,37)/b11-8+,31-26-
• InChIKey: VXQKZHJODYEMPG-WLOFBZDBSA-N
• XLogP: 5.61
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]-1-pyrrolidin-1-ylbut-2-en-1-one?

The IUPAC name of (E)-4-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]-1-pyrrolidin-1-ylbut-2-en-1-one (CID 134519255) is (E)-4-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]-1-pyrrolidin-1-ylbut-2-en-1-one.

What is the SMILES notation for (E)-4-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]-1-pyrrolidin-1-ylbut-2-en-1-one?

The canonical SMILES for (E)-4-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]-1-pyrrolidin-1-ylbut-2-en-1-one is CC/C(=C(/c1ccc(OCCNC/C=C/C(=O)N2CCCC2)nc1)c1ccc2n[nH]c(F)c2c1)c1ccccc1.

What is the InChIKey of (E)-4-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]-1-pyrrolidin-1-ylbut-2-en-1-one?

The InChIKey is VXQKZHJODYEMPG-WLOFBZDBSA-N. The full InChI is InChI=1S/C32H34FN5O2/c1-2-26(23-9-4-3-5-10-23)31(24-12-14-28-27(21-24)32(33)37-36-28)25-13-15-29(35-22-25)40-20-17-34-16-8-11-30(39)38-18-6-7-19-38/h3-5,8-15,21-22,34H,2,6-7,16-20H2,1H3,(H,36,37)/b11-8+,31-26-.

What are the key properties of (E)-4-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]-1-pyrrolidin-1-ylbut-2-en-1-one?

(E)-4-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]-1-pyrrolidin-1-ylbut-2-en-1-one has a molecular weight of 539.66 g/mol, XLogP of 5.61, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]-1-pyrrolidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 134519255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).