4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide

C24H22F3IN4O3 — CID 71230116

IUPAC4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide
SMILESCOc1cc(Nc2cc(-n3nc(C(F)(F)F)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)ccc1I
InChIInChI=1S/C24H22F3IN4O3/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/h4-9,30H,10-11H2,1-3H3,(H2,29,34)
InChIKeyXZUSVACKHHNFEV-UHFFFAOYSA-N
MW598.36 g/mol
LogP5.50
Rot. Bonds5

About 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide

4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide (PubChem CID 71230116) has the molecular formula C24H22F3IN4O3 and a molecular weight of 598.36 g/mol. Its IUPAC name is 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide.

Molecular Properties

Compound Name4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide
PubChem CID71230116
Molecular FormulaC24H22F3IN4O3
Molecular Weight598.36 g/mol
Exact Mass598.07
IUPAC Name4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide
SMILESCOc1cc(Nc2cc(-n3nc(C(F)(F)F)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)ccc1I
InChIInChI=1S/C24H22F3IN4O3/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/h4-9,30H,10-11H2,1-3H3,(H2,29,34)
InChIKeyXZUSVACKHHNFEV-UHFFFAOYSA-N
XLogP5.50
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.36
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide?
The IUPAC name of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide (CID 71230116) is 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide.
What is the SMILES notation for 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide?
The canonical SMILES for 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide is COc1cc(Nc2cc(-n3nc(C(F)(F)F)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)ccc1I.
What is the InChIKey of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide?
The InChIKey is XZUSVACKHHNFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3IN4O3/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/h4-9,30H,10-11H2,1-3H3,(H2,29,34).
What are the key properties of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide?
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide has a molecular weight of 598.36 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(4-iodo-3-methoxyanilino)benzamide is sourced from PubChem (CID 71230116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).