2-ethyl-2-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]butanenitrile

C21H22F3N5O2S — CID 142414423

About 2-ethyl-2-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]butanenitrile

2-ethyl-2-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]butanenitrile (PubChem CID 142414423) has the molecular formula C21H22F3N5O2S and a molecular weight of 465.50 g/mol. Its IUPAC name is 2-ethyl-2-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]butanenitrile.

Molecular Properties

• Compound Name: 2-ethyl-2-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]butanenitrile
• PubChem CID: 142414423
• Molecular Formula: C21H22F3N5O2S
• Molecular Weight: 465.50 g/mol
• Exact Mass: 465.14
• IUPAC Name: 2-ethyl-2-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]butanenitrile
• SMILES: CCC(C#N)(CC)c1cnc(-c2nc3cc(C(F)(F)F)ncc3n2C)c(S(=O)(=O)CC)c1
• InChI: InChI=1S/C21H22F3N5O2S/c1-5-20(6-2,12-25)13-8-16(32(30,31)7-3)18(27-10-13)19-28-14-9-17(21(22,23)24)26-11-15(14)29(19)4/h8-11H,5-7H2,1-4H3
• InChIKey: XLHLRTYNJGGRJJ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 101.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.50
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]butanenitrile?

The IUPAC name of 2-ethyl-2-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]butanenitrile (CID 142414423) is 2-ethyl-2-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]butanenitrile.

What is the SMILES notation for 2-ethyl-2-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]butanenitrile?

The canonical SMILES for 2-ethyl-2-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]butanenitrile is CCC(C#N)(CC)c1cnc(-c2nc3cc(C(F)(F)F)ncc3n2C)c(S(=O)(=O)CC)c1.

What is the InChIKey of 2-ethyl-2-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]butanenitrile?

The InChIKey is XLHLRTYNJGGRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2S/c1-5-20(6-2,12-25)13-8-16(32(30,31)7-3)18(27-10-13)19-28-14-9-17(21(22,23)24)26-11-15(14)29(19)4/h8-11H,5-7H2,1-4H3.

What are the key properties of 2-ethyl-2-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]butanenitrile?

2-ethyl-2-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]butanenitrile has a molecular weight of 465.50 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-2-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]butanenitrile is sourced from PubChem (CID 142414423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).