6-cyclopropyl-2-[3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile

C25H33F3N6O3S — CID 123482121

About 6-cyclopropyl-2-[3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile

6-cyclopropyl-2-[3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile (PubChem CID 123482121) has the molecular formula C25H33F3N6O3S and a molecular weight of 554.64 g/mol. Its IUPAC name is 6-cyclopropyl-2-[3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-cyclopropyl-2-[3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile
• PubChem CID: 123482121
• Molecular Formula: C25H33F3N6O3S
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.23
• IUPAC Name: 6-cyclopropyl-2-[3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile
• SMILES: CCS(=O)(=O)N1CCN(c2cc(C#N)c(N3CCN(C(=O)CC(F)(F)F)C(C4CC4)C3)nc2C2CC2)CC1
• InChI: InChI=1S/C25H33F3N6O3S/c1-2-38(36,37)33-10-7-31(8-11-33)20-13-19(15-29)24(30-23(20)18-5-6-18)32-9-12-34(21(16-32)17-3-4-17)22(35)14-25(26,27)28/h13,17-18,21H,2-12,14,16H2,1H3
• InChIKey: HJPGKRNUVXFHCX-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 100.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile?

The IUPAC name of 6-cyclopropyl-2-[3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile (CID 123482121) is 6-cyclopropyl-2-[3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile.

What is the SMILES notation for 6-cyclopropyl-2-[3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile?

The canonical SMILES for 6-cyclopropyl-2-[3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile is CCS(=O)(=O)N1CCN(c2cc(C#N)c(N3CCN(C(=O)CC(F)(F)F)C(C4CC4)C3)nc2C2CC2)CC1.

What is the InChIKey of 6-cyclopropyl-2-[3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile?

The InChIKey is HJPGKRNUVXFHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N6O3S/c1-2-38(36,37)33-10-7-31(8-11-33)20-13-19(15-29)24(30-23(20)18-5-6-18)32-9-12-34(21(16-32)17-3-4-17)22(35)14-25(26,27)28/h13,17-18,21H,2-12,14,16H2,1H3.

What are the key properties of 6-cyclopropyl-2-[3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile?

6-cyclopropyl-2-[3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile has a molecular weight of 554.64 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-2-[3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 123482121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).