4-[4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide

C24H24F3IN4O3 — CID 139564618

About 4-[4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide

4-[4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide (PubChem CID 139564618) has the molecular formula C24H24F3IN4O3 and a molecular weight of 600.38 g/mol. Its IUPAC name is 4-[4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide.

Molecular Properties

• Compound Name: 4-[4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide
• PubChem CID: 139564618
• Molecular Formula: C24H24F3IN4O3
• Molecular Weight: 600.38 g/mol
• Exact Mass: 600.08
• IUPAC Name: 4-[4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide
• SMILES: COc1cc(Nc2cc(-n3nc(C(F)(F)F)c4c3CC(C)(C)CC4O)ccc2C(N)=O)ccc1I
• InChI: InChI=1S/C24H24F3IN4O3/c1-23(2)10-17-20(18(33)11-23)21(24(25,26)27)31-32(17)13-5-6-14(22(29)34)16(9-13)30-12-4-7-15(28)19(8-12)35-3/h4-9,18,30,33H,10-11H2,1-3H3,(H2,29,34)
• InChIKey: YABOCLGUSPNMGB-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 102.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.38
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide?

The IUPAC name of 4-[4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide (CID 139564618) is 4-[4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide.

What is the SMILES notation for 4-[4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide?

The canonical SMILES for 4-[4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide is COc1cc(Nc2cc(-n3nc(C(F)(F)F)c4c3CC(C)(C)CC4O)ccc2C(N)=O)ccc1I.

What is the InChIKey of 4-[4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide?

The InChIKey is YABOCLGUSPNMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3IN4O3/c1-23(2)10-17-20(18(33)11-23)21(24(25,26)27)31-32(17)13-5-6-14(22(29)34)16(9-13)30-12-4-7-15(28)19(8-12)35-3/h4-9,18,30,33H,10-11H2,1-3H3,(H2,29,34).

What are the key properties of 4-[4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide?

4-[4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide has a molecular weight of 600.38 g/mol, XLogP of 5.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide is sourced from PubChem (CID 139564618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).