methyl 5-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]-5-oxopentanoate

C23H25F3N4O5 — CID 69021045

About methyl 5-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]-5-oxopentanoate

methyl 5-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]-5-oxopentanoate (PubChem CID 69021045) has the molecular formula C23H25F3N4O5 and a molecular weight of 494.47 g/mol. Its IUPAC name is methyl 5-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl 5-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]-5-oxopentanoate
• PubChem CID: 69021045
• Molecular Formula: C23H25F3N4O5
• Molecular Weight: 494.47 g/mol
• Exact Mass: 494.18
• IUPAC Name: methyl 5-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]-5-oxopentanoate
• SMILES: COC(=O)CCCC(=O)Nc1cc(-n2nc(C(F)(F)F)c3c2CC(C)(C)CC3=O)ccc1C(N)=O
• InChI: InChI=1S/C23H25F3N4O5/c1-22(2)10-15-19(16(31)11-22)20(23(24,25)26)29-30(15)12-7-8-13(21(27)34)14(9-12)28-17(32)5-4-6-18(33)35-3/h7-9H,4-6,10-11H2,1-3H3,(H2,27,34)(H,28,32)
• InChIKey: IGXAGIOJXOITID-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 133.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.47
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]-5-oxopentanoate?

The IUPAC name of methyl 5-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]-5-oxopentanoate (CID 69021045) is methyl 5-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]-5-oxopentanoate.

What is the SMILES notation for methyl 5-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]-5-oxopentanoate?

The canonical SMILES for methyl 5-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]-5-oxopentanoate is COC(=O)CCCC(=O)Nc1cc(-n2nc(C(F)(F)F)c3c2CC(C)(C)CC3=O)ccc1C(N)=O.

What is the InChIKey of methyl 5-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]-5-oxopentanoate?

The InChIKey is IGXAGIOJXOITID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O5/c1-22(2)10-15-19(16(31)11-22)20(23(24,25)26)29-30(15)12-7-8-13(21(27)34)14(9-12)28-17(32)5-4-6-18(33)35-3/h7-9H,4-6,10-11H2,1-3H3,(H2,27,34)(H,28,32).

What are the key properties of methyl 5-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]-5-oxopentanoate?

methyl 5-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]-5-oxopentanoate has a molecular weight of 494.47 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]-5-oxopentanoate is sourced from PubChem (CID 69021045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).