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

C24H19F4N3O — CID 134543357

IUPAC5-[(Z)-1-(6-ethoxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-2H-indazole
SMILESCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1
InChIInChI=1S/C24H19F4N3O/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/h3-12,14H,2,13H2,1H3,(H,30,31)/b22-19-
InChIKeyVOOGAWNJSYZIOU-QOCHGBHMSA-N
MW441.43 g/mol
LogP6.41
Rot. Bonds6

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

5-[(Z)-1-(6-ethoxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-2H-indazole (PubChem CID 134543357) has the molecular formula C24H19F4N3O and a molecular weight of 441.43 g/mol. Its IUPAC name is 5-[(Z)-1-(6-ethoxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-2H-indazole.

Molecular Properties

Compound Name5-[(Z)-1-(6-ethoxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-2H-indazole
PubChem CID134543357
Molecular FormulaC24H19F4N3O
Molecular Weight441.43 g/mol
Exact Mass441.15
IUPAC Name5-[(Z)-1-(6-ethoxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-2H-indazole
SMILESCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1
InChIInChI=1S/C24H19F4N3O/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/h3-12,14H,2,13H2,1H3,(H,30,31)/b22-19-
InChIKeyVOOGAWNJSYZIOU-QOCHGBHMSA-N
XLogP6.41
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.43
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-(6-ethoxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-2H-indazole?
The IUPAC name of 5-[(Z)-1-(6-ethoxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-2H-indazole (CID 134543357) is 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 5-[(Z)-1-(6-ethoxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-2H-indazole?
The canonical SMILES for 5-[(Z)-1-(6-ethoxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-2H-indazole is CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1.
What is the InChIKey of 5-[(Z)-1-(6-ethoxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-2H-indazole?
The InChIKey is VOOGAWNJSYZIOU-QOCHGBHMSA-N. The full InChI is InChI=1S/C24H19F4N3O/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/h3-12,14H,2,13H2,1H3,(H,30,31)/b22-19-.
What are the key properties of 5-[(Z)-1-(6-ethoxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-2H-indazole?
5-[(Z)-1-(6-ethoxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-2H-indazole has a molecular weight of 441.43 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-(6-ethoxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-2H-indazole is sourced from PubChem (CID 134543357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).