1-[5-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone

C21H22F3N5O3S — CID 122281664

About 1-[5-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone

1-[5-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone (PubChem CID 122281664) has the molecular formula C21H22F3N5O3S and a molecular weight of 481.50 g/mol. Its IUPAC name is 1-[5-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[5-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone
• PubChem CID: 122281664
• Molecular Formula: C21H22F3N5O3S
• Molecular Weight: 481.50 g/mol
• Exact Mass: 481.14
• IUPAC Name: 1-[5-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone
• SMILES: O=C(N1CCc2cc(S(=O)(=O)N3CCN(c4cc5c(nn4)CCC5)CC3)ccc21)C(F)(F)F
• InChI: InChI=1S/C21H22F3N5O3S/c22-21(23,24)20(30)29-7-6-15-12-16(4-5-18(15)29)33(31,32)28-10-8-27(9-11-28)19-13-14-2-1-3-17(14)25-26-19/h4-5,12-13H,1-3,6-11H2
• InChIKey: JLGZICVLYIPQEP-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 86.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.50
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[5-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone (CID 122281664) is 1-[5-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[5-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[5-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCc2cc(S(=O)(=O)N3CCN(c4cc5c(nn4)CCC5)CC3)ccc21)C(F)(F)F.

What is the InChIKey of 1-[5-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone?

The InChIKey is JLGZICVLYIPQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3S/c22-21(23,24)20(30)29-7-6-15-12-16(4-5-18(15)29)33(31,32)28-10-8-27(9-11-28)19-13-14-2-1-3-17(14)25-26-19/h4-5,12-13H,1-3,6-11H2.

What are the key properties of 1-[5-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone?

1-[5-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 481.50 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 122281664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).