1-[5-[4-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone

C27H28F3N5O3S — CID 121060801

About 1-[5-[4-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone

1-[5-[4-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone (PubChem CID 121060801) has the molecular formula C27H28F3N5O3S and a molecular weight of 559.61 g/mol. Its IUPAC name is 1-[5-[4-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[5-[4-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone
• PubChem CID: 121060801
• Molecular Formula: C27H28F3N5O3S
• Molecular Weight: 559.61 g/mol
• Exact Mass: 559.19
• IUPAC Name: 1-[5-[4-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone
• SMILES: Cc1ccc(-c2ccc(N3CCN(S(=O)(=O)c4ccc5c(c4)CC(C)N5C(=O)C(F)(F)F)CC3)nn2)cc1C
• InChI: InChI=1S/C27H28F3N5O3S/c1-17-4-5-20(14-18(17)2)23-7-9-25(32-31-23)33-10-12-34(13-11-33)39(37,38)22-6-8-24-21(16-22)15-19(3)35(24)26(36)27(28,29)30/h4-9,14,16,19H,10-13,15H2,1-3H3
• InChIKey: GBCVLFSCAQFVAL-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 86.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.61
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[5-[4-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone (CID 121060801) is 1-[5-[4-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[5-[4-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[5-[4-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone is Cc1ccc(-c2ccc(N3CCN(S(=O)(=O)c4ccc5c(c4)CC(C)N5C(=O)C(F)(F)F)CC3)nn2)cc1C.

What is the InChIKey of 1-[5-[4-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone?

The InChIKey is GBCVLFSCAQFVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O3S/c1-17-4-5-20(14-18(17)2)23-7-9-25(32-31-23)33-10-12-34(13-11-33)39(37,38)22-6-8-24-21(16-22)15-19(3)35(24)26(36)27(28,29)30/h4-9,14,16,19H,10-13,15H2,1-3H3.

What are the key properties of 1-[5-[4-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone?

1-[5-[4-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 559.61 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 121060801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).