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

C23H31F3N6O3S — CID 71118911

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

6-cyclopropyl-5-(4-ethylsulfonylpiperazin-1-yl)-2-[3-methyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 71118911) has the molecular formula C23H31F3N6O3S and a molecular weight of 528.60 g/mol. Its IUPAC name is 6-cyclopropyl-5-(4-ethylsulfonylpiperazin-1-yl)-2-[3-methyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-cyclopropyl-5-(4-ethylsulfonylpiperazin-1-yl)-2-[3-methyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 71118911
• Molecular Formula: C23H31F3N6O3S
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.21
• IUPAC Name: 6-cyclopropyl-5-(4-ethylsulfonylpiperazin-1-yl)-2-[3-methyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: CCS(=O)(=O)N1CCN(c2cc(C#N)c(N3CCN(C(=O)CC(F)(F)F)C(C)C3)nc2C2CC2)CC1
• InChI: InChI=1S/C23H31F3N6O3S/c1-3-36(34,35)31-9-6-29(7-10-31)19-12-18(14-27)22(28-21(19)17-4-5-17)30-8-11-32(16(2)15-30)20(33)13-23(24,25)26/h12,16-17H,3-11,13,15H2,1-2H3
• InChIKey: CDBOQBKVXDQLGO-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 100.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-cyclopropyl-5-(4-ethylsulfonylpiperazin-1-yl)-2-[3-methyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyridine-3-carbonitrile (CID 71118911) is 6-cyclopropyl-5-(4-ethylsulfonylpiperazin-1-yl)-2-[3-methyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyridine-3-carbonitrile.

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

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

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

The InChIKey is CDBOQBKVXDQLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N6O3S/c1-3-36(34,35)31-9-6-29(7-10-31)19-12-18(14-27)22(28-21(19)17-4-5-17)30-8-11-32(16(2)15-30)20(33)13-23(24,25)26/h12,16-17H,3-11,13,15H2,1-2H3.

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

6-cyclopropyl-5-(4-ethylsulfonylpiperazin-1-yl)-2-[3-methyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 528.60 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-5-(4-ethylsulfonylpiperazin-1-yl)-2-[3-methyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 71118911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).