5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-(pyrazin-2-ylsulfonimidoyl)-2-pyridinyl]pyridine-3-carbonitrile

C25H18F3N7O2S — CID 176830752

About 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-(pyrazin-2-ylsulfonimidoyl)-2-pyridinyl]pyridine-3-carbonitrile

5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-(pyrazin-2-ylsulfonimidoyl)-2-pyridinyl]pyridine-3-carbonitrile (PubChem CID 176830752) has the molecular formula C25H18F3N7O2S and a molecular weight of 537.53 g/mol. Its IUPAC name is 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-(pyrazin-2-ylsulfonimidoyl)-2-pyridinyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-(pyrazin-2-ylsulfonimidoyl)-2-pyridinyl]pyridine-3-carbonitrile
• PubChem CID: 176830752
• Molecular Formula: C25H18F3N7O2S
• Molecular Weight: 537.53 g/mol
• Exact Mass: 537.12
• IUPAC Name: 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-(pyrazin-2-ylsulfonimidoyl)-2-pyridinyl]pyridine-3-carbonitrile
• SMILES: [H]N=S(=O)(c1cnccn1)c1ccc(-c2cncc(C#N)c2)nc1Oc1c(C)cc(C(F)(F)F)nc1C1CC1
• InChI: InChI=1S/C25H18F3N7O2S/c1-14-8-20(25(26,27)28)35-22(16-2-3-16)23(14)37-24-19(38(30,36)21-13-31-6-7-33-21)5-4-18(34-24)17-9-15(10-29)11-32-12-17/h4-9,11-13,16,30H,2-3H2,1H3
• InChIKey: DKDCHEXUJHFYQW-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 138.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.53
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-(pyrazin-2-ylsulfonimidoyl)-2-pyridinyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-(pyrazin-2-ylsulfonimidoyl)-2-pyridinyl]pyridine-3-carbonitrile (CID 176830752) is 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-(pyrazin-2-ylsulfonimidoyl)-2-pyridinyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-(pyrazin-2-ylsulfonimidoyl)-2-pyridinyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-(pyrazin-2-ylsulfonimidoyl)-2-pyridinyl]pyridine-3-carbonitrile is [H]N=S(=O)(c1cnccn1)c1ccc(-c2cncc(C#N)c2)nc1Oc1c(C)cc(C(F)(F)F)nc1C1CC1.

What is the InChIKey of 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-(pyrazin-2-ylsulfonimidoyl)-2-pyridinyl]pyridine-3-carbonitrile?

The InChIKey is DKDCHEXUJHFYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N7O2S/c1-14-8-20(25(26,27)28)35-22(16-2-3-16)23(14)37-24-19(38(30,36)21-13-31-6-7-33-21)5-4-18(34-24)17-9-15(10-29)11-32-12-17/h4-9,11-13,16,30H,2-3H2,1H3.

What are the key properties of 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-(pyrazin-2-ylsulfonimidoyl)-2-pyridinyl]pyridine-3-carbonitrile?

5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-(pyrazin-2-ylsulfonimidoyl)-2-pyridinyl]pyridine-3-carbonitrile has a molecular weight of 537.53 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-(pyrazin-2-ylsulfonimidoyl)-2-pyridinyl]pyridine-3-carbonitrile is sourced from PubChem (CID 176830752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).