5-[2-methanimidoyl-5-methyl-4-[4-pyridin-3-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one

C27H31F3N6O3S — CID 168813315

About 5-[2-methanimidoyl-5-methyl-4-[4-pyridin-3-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one

5-[2-methanimidoyl-5-methyl-4-[4-pyridin-3-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one (PubChem CID 168813315) has the molecular formula C27H31F3N6O3S and a molecular weight of 576.65 g/mol. Its IUPAC name is 5-[2-methanimidoyl-5-methyl-4-[4-pyridin-3-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one.

Molecular Properties

• Compound Name: 5-[2-methanimidoyl-5-methyl-4-[4-pyridin-3-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one
• PubChem CID: 168813315
• Molecular Formula: C27H31F3N6O3S
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.21
• IUPAC Name: 5-[2-methanimidoyl-5-methyl-4-[4-pyridin-3-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one
• SMILES: [H]/N=C/c1cc(C2CN(S(=O)(=O)c3cccnc3)CCN2CCC(F)(F)F)c(C)cc1Nc1cc(C)c(=O)n(C)c1
• InChI: InChI=1S/C27H31F3N6O3S/c1-18-12-24(33-21-11-19(2)26(37)34(3)16-21)20(14-31)13-23(18)25-17-36(10-9-35(25)8-6-27(28,29)30)40(38,39)22-5-4-7-32-15-22/h4-5,7,11-16,25,31,33H,6,8-10,17H2,1-3H3/b31-14+
• InChIKey: PEWFDRIKYRCMFN-XAZZYMPDSA-N
• XLogP: 4.14
• TPSA: 111.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-methanimidoyl-5-methyl-4-[4-pyridin-3-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one?

The IUPAC name of 5-[2-methanimidoyl-5-methyl-4-[4-pyridin-3-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one (CID 168813315) is 5-[2-methanimidoyl-5-methyl-4-[4-pyridin-3-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one.

What is the SMILES notation for 5-[2-methanimidoyl-5-methyl-4-[4-pyridin-3-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one?

The canonical SMILES for 5-[2-methanimidoyl-5-methyl-4-[4-pyridin-3-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one is [H]/N=C/c1cc(C2CN(S(=O)(=O)c3cccnc3)CCN2CCC(F)(F)F)c(C)cc1Nc1cc(C)c(=O)n(C)c1.

What is the InChIKey of 5-[2-methanimidoyl-5-methyl-4-[4-pyridin-3-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one?

The InChIKey is PEWFDRIKYRCMFN-XAZZYMPDSA-N. The full InChI is InChI=1S/C27H31F3N6O3S/c1-18-12-24(33-21-11-19(2)26(37)34(3)16-21)20(14-31)13-23(18)25-17-36(10-9-35(25)8-6-27(28,29)30)40(38,39)22-5-4-7-32-15-22/h4-5,7,11-16,25,31,33H,6,8-10,17H2,1-3H3/b31-14+.

What are the key properties of 5-[2-methanimidoyl-5-methyl-4-[4-pyridin-3-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one?

5-[2-methanimidoyl-5-methyl-4-[4-pyridin-3-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one has a molecular weight of 576.65 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-methanimidoyl-5-methyl-4-[4-pyridin-3-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 168813315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).