1-ethylsulfonyl-4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]piperidine-4-carbonitrile

C25H25F3N6O3S — CID 147219155

About 1-ethylsulfonyl-4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]piperidine-4-carbonitrile

1-ethylsulfonyl-4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]piperidine-4-carbonitrile (PubChem CID 147219155) has the molecular formula C25H25F3N6O3S and a molecular weight of 546.58 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 1-ethylsulfonyl-4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]piperidine-4-carbonitrile
• PubChem CID: 147219155
• Molecular Formula: C25H25F3N6O3S
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.17
• IUPAC Name: 1-ethylsulfonyl-4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]piperidine-4-carbonitrile
• SMILES: CCS(=O)(=O)N1CCC(C#N)(c2ccc(CC(=O)c3cnn(-c4ccc(C(F)(F)F)cn4)c3C)cn2)CC1
• InChI: InChI=1S/C25H25F3N6O3S/c1-3-38(36,37)33-10-8-24(16-29,9-11-33)22-6-4-18(13-30-22)12-21(35)20-15-32-34(17(20)2)23-7-5-19(14-31-23)25(26,27)28/h4-7,13-15H,3,8-12H2,1-2H3
• InChIKey: CGSLUPVKDOBCOR-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 121.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]piperidine-4-carbonitrile?

The IUPAC name of 1-ethylsulfonyl-4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]piperidine-4-carbonitrile (CID 147219155) is 1-ethylsulfonyl-4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]piperidine-4-carbonitrile.

What is the SMILES notation for 1-ethylsulfonyl-4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]piperidine-4-carbonitrile?

The canonical SMILES for 1-ethylsulfonyl-4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]piperidine-4-carbonitrile is CCS(=O)(=O)N1CCC(C#N)(c2ccc(CC(=O)c3cnn(-c4ccc(C(F)(F)F)cn4)c3C)cn2)CC1.

What is the InChIKey of 1-ethylsulfonyl-4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]piperidine-4-carbonitrile?

The InChIKey is CGSLUPVKDOBCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3S/c1-3-38(36,37)33-10-8-24(16-29,9-11-33)22-6-4-18(13-30-22)12-21(35)20-15-32-34(17(20)2)23-7-5-19(14-31-23)25(26,27)28/h4-7,13-15H,3,8-12H2,1-2H3.

What are the key properties of 1-ethylsulfonyl-4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]piperidine-4-carbonitrile?

1-ethylsulfonyl-4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]piperidine-4-carbonitrile has a molecular weight of 546.58 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethylsulfonyl-4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]piperidine-4-carbonitrile is sourced from PubChem (CID 147219155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).