ethane;5-[(Z)-1-(6-ethoxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-2H-indazole

C26H25F4N3O — CID 156742607

About ethane;5-[(Z)-1-(6-ethoxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-2H-indazole

ethane;5-[(Z)-1-(6-ethoxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-2H-indazole (PubChem CID 156742607) has the molecular formula C26H25F4N3O and a molecular weight of 471.50 g/mol. Its IUPAC name is ethane;5-[(Z)-1-(6-ethoxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-2H-indazole.

Molecular Properties

• Compound Name: ethane;5-[(Z)-1-(6-ethoxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-2H-indazole
• PubChem CID: 156742607
• Molecular Formula: C26H25F4N3O
• Molecular Weight: 471.50 g/mol
• Exact Mass: 471.19
• IUPAC Name: ethane;5-[(Z)-1-(6-ethoxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-2H-indazole
• SMILES: CC.CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1
• InChI: InChI=1S/C24H19F4N3O.C2H6/c1-2-32-21-11-9-17(14-29-21)22(16-8-10-20-18(12-16)23(25)31-30-20)19(13-24(26,27)28)15-6-4-3-5-7-15;1-2/h3-12,14H,2,13H2,1H3,(H,30,31);1-2H3/b22-19-
• InChIKey: VHIBBNPGWWZNCC-GXTSIBQPSA-N
• XLogP: 7.43
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.50
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;5-[(Z)-1-(6-ethoxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-2H-indazole?

The IUPAC name of ethane;5-[(Z)-1-(6-ethoxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-2H-indazole (CID 156742607) is ethane;5-[(Z)-1-(6-ethoxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-2H-indazole.

What is the SMILES notation for ethane;5-[(Z)-1-(6-ethoxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-2H-indazole?

The canonical SMILES for ethane;5-[(Z)-1-(6-ethoxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-2H-indazole is CC.CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1.

What is the InChIKey of ethane;5-[(Z)-1-(6-ethoxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-2H-indazole?

The InChIKey is VHIBBNPGWWZNCC-GXTSIBQPSA-N. The full InChI is InChI=1S/C24H19F4N3O.C2H6/c1-2-32-21-11-9-17(14-29-21)22(16-8-10-20-18(12-16)23(25)31-30-20)19(13-24(26,27)28)15-6-4-3-5-7-15;1-2/h3-12,14H,2,13H2,1H3,(H,30,31);1-2H3/b22-19-;.

What are the key properties of ethane;5-[(Z)-1-(6-ethoxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-2H-indazole?

ethane;5-[(Z)-1-(6-ethoxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-2H-indazole has a molecular weight of 471.50 g/mol, XLogP of 7.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-[(Z)-1-(6-ethoxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-2H-indazole is sourced from PubChem (CID 156742607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).