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

C26H19F3N6O2S — CID 176830731

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

5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-(pyridin-3-ylsulfonimidoyl)-2-pyridinyl]pyridine-3-carbonitrile (PubChem CID 176830731) has the molecular formula C26H19F3N6O2S and a molecular weight of 536.54 g/mol. Its IUPAC name is 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-(pyridin-3-ylsulfonimidoyl)-2-pyridinyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-(pyridin-3-ylsulfonimidoyl)-2-pyridinyl]pyridine-3-carbonitrile
• PubChem CID: 176830731
• Molecular Formula: C26H19F3N6O2S
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.12
• IUPAC Name: 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-(pyridin-3-ylsulfonimidoyl)-2-pyridinyl]pyridine-3-carbonitrile
• SMILES: [H]N=S(=O)(c1cccnc1)c1ccc(-c2cncc(C#N)c2)nc1Oc1c(C)cc(C(F)(F)F)nc1C1CC1
• InChI: InChI=1S/C26H19F3N6O2S/c1-15-9-22(26(27,28)29)35-23(17-4-5-17)24(15)37-25-21(38(31,36)19-3-2-8-32-14-19)7-6-20(34-25)18-10-16(11-30)12-33-13-18/h2-3,6-10,12-14,17,31H,4-5H2,1H3
• InChIKey: AOVHBIZOFPGQNA-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 125.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-(pyridin-3-ylsulfonimidoyl)-2-pyridinyl]pyridine-3-carbonitrile (CID 176830731) is 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-(pyridin-3-ylsulfonimidoyl)-2-pyridinyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-(pyridin-3-ylsulfonimidoyl)-2-pyridinyl]pyridine-3-carbonitrile is [H]N=S(=O)(c1cccnc1)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-(pyridin-3-ylsulfonimidoyl)-2-pyridinyl]pyridine-3-carbonitrile?

The InChIKey is AOVHBIZOFPGQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O2S/c1-15-9-22(26(27,28)29)35-23(17-4-5-17)24(15)37-25-21(38(31,36)19-3-2-8-32-14-19)7-6-20(34-25)18-10-16(11-30)12-33-13-18/h2-3,6-10,12-14,17,31H,4-5H2,1H3.

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

5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-(pyridin-3-ylsulfonimidoyl)-2-pyridinyl]pyridine-3-carbonitrile has a molecular weight of 536.54 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-(pyridin-3-ylsulfonimidoyl)-2-pyridinyl]pyridine-3-carbonitrile is sourced from PubChem (CID 176830731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).