6-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-7-ol

C26H22F4N4O3 — CID 24946620

About 6-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-7-ol

6-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-7-ol (PubChem CID 24946620) has the molecular formula C26H22F4N4O3 and a molecular weight of 514.48 g/mol. Its IUPAC name is 6-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-7-ol.

Molecular Properties

• Compound Name: 6-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-7-ol
• PubChem CID: 24946620
• Molecular Formula: C26H22F4N4O3
• Molecular Weight: 514.48 g/mol
• Exact Mass: 514.16
• IUPAC Name: 6-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-7-ol
• SMILES: CC1(C)CC(O)(C(F)(F)F)C(Nc2cccc3c2cnn3-c2ccc(F)nc2)c2ccc3c(c21)OCO3
• InChI: InChI=1S/C26H22F4N4O3/c1-24(2)12-25(35,26(28,29)30)23(15-7-8-19-22(21(15)24)37-13-36-19)33-17-4-3-5-18-16(17)11-32-34(18)14-6-9-20(27)31-10-14/h3-11,23,33,35H,12-13H2,1-2H3
• InChIKey: UJKXINLEJGSGTF-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 81.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.48
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-7-ol?

The IUPAC name of 6-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-7-ol (CID 24946620) is 6-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-7-ol.

What is the SMILES notation for 6-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-7-ol?

The canonical SMILES for 6-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-7-ol is CC1(C)CC(O)(C(F)(F)F)C(Nc2cccc3c2cnn3-c2ccc(F)nc2)c2ccc3c(c21)OCO3.

What is the InChIKey of 6-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-7-ol?

The InChIKey is UJKXINLEJGSGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N4O3/c1-24(2)12-25(35,26(28,29)30)23(15-7-8-19-22(21(15)24)37-13-36-19)33-17-4-3-5-18-16(17)11-32-34(18)14-6-9-20(27)31-10-14/h3-11,23,33,35H,12-13H2,1-2H3.

What are the key properties of 6-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-7-ol?

6-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-7-ol has a molecular weight of 514.48 g/mol, XLogP of 5.42, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-7-ol is sourced from PubChem (CID 24946620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).