2,2,2-trifluoro-1-[5-[4-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone

C27H28F3N5O6S — CID 121060868

About 2,2,2-trifluoro-1-[5-[4-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone

2,2,2-trifluoro-1-[5-[4-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 121060868) has the molecular formula C27H28F3N5O6S and a molecular weight of 607.61 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-[4-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-1-[5-[4-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
• PubChem CID: 121060868
• Molecular Formula: C27H28F3N5O6S
• Molecular Weight: 607.61 g/mol
• Exact Mass: 607.17
• IUPAC Name: 2,2,2-trifluoro-1-[5-[4-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
• SMILES: COc1cc(-c2ccc(N3CCN(S(=O)(=O)c4ccc5c(c4)CCN5C(=O)C(F)(F)F)CC3)nn2)cc(OC)c1OC
• InChI: InChI=1S/C27H28F3N5O6S/c1-39-22-15-18(16-23(40-2)25(22)41-3)20-5-7-24(32-31-20)33-10-12-34(13-11-33)42(37,38)19-4-6-21-17(14-19)8-9-35(21)26(36)27(28,29)30/h4-7,14-16H,8-13H2,1-3H3
• InChIKey: UKZZWEAJQVKYIZ-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 114.40 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.61
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2,2,2-trifluoro-1-[5-[4-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone (CID 121060868) is 2,2,2-trifluoro-1-[5-[4-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone.

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

The canonical SMILES for 2,2,2-trifluoro-1-[5-[4-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone is COc1cc(-c2ccc(N3CCN(S(=O)(=O)c4ccc5c(c4)CCN5C(=O)C(F)(F)F)CC3)nn2)cc(OC)c1OC.

What is the InChIKey of 2,2,2-trifluoro-1-[5-[4-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?

The InChIKey is UKZZWEAJQVKYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O6S/c1-39-22-15-18(16-23(40-2)25(22)41-3)20-5-7-24(32-31-20)33-10-12-34(13-11-33)42(37,38)19-4-6-21-17(14-19)8-9-35(21)26(36)27(28,29)30/h4-7,14-16H,8-13H2,1-3H3.

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

2,2,2-trifluoro-1-[5-[4-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 607.61 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-1-[5-[4-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 121060868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).