2-[4-[5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]phenoxy]-2-methylpropanamide

C24H22F3N5O5S — CID 155685608

About 2-[4-[5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]phenoxy]-2-methylpropanamide

2-[4-[5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]phenoxy]-2-methylpropanamide (PubChem CID 155685608) has the molecular formula C24H22F3N5O5S and a molecular weight of 549.53 g/mol. Its IUPAC name is 2-[4-[5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]phenoxy]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[4-[5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]phenoxy]-2-methylpropanamide
• PubChem CID: 155685608
• Molecular Formula: C24H22F3N5O5S
• Molecular Weight: 549.53 g/mol
• Exact Mass: 549.13
• IUPAC Name: 2-[4-[5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]phenoxy]-2-methylpropanamide
• SMILES: CCS(=O)(=O)c1cc(-c2ccc(OC(C)(C)C(N)=O)cc2)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O
• InChI: InChI=1S/C24H22F3N5O5S/c1-4-38(35,36)18-11-15(14-5-8-17(9-6-14)37-23(2,3)21(28)33)12-29-20(18)32-22(34)31-13-16(24(25,26)27)7-10-19(31)30-32/h5-13H,4H2,1-3H3,(H2,28,33)
• InChIKey: IZKNRKZZXMXIIC-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 138.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.53
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]phenoxy]-2-methylpropanamide?

The IUPAC name of 2-[4-[5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]phenoxy]-2-methylpropanamide (CID 155685608) is 2-[4-[5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]phenoxy]-2-methylpropanamide.

What is the SMILES notation for 2-[4-[5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]phenoxy]-2-methylpropanamide?

The canonical SMILES for 2-[4-[5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]phenoxy]-2-methylpropanamide is CCS(=O)(=O)c1cc(-c2ccc(OC(C)(C)C(N)=O)cc2)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O.

What is the InChIKey of 2-[4-[5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]phenoxy]-2-methylpropanamide?

The InChIKey is IZKNRKZZXMXIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O5S/c1-4-38(35,36)18-11-15(14-5-8-17(9-6-14)37-23(2,3)21(28)33)12-29-20(18)32-22(34)31-13-16(24(25,26)27)7-10-19(31)30-32/h5-13H,4H2,1-3H3,(H2,28,33).

What are the key properties of 2-[4-[5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]phenoxy]-2-methylpropanamide?

2-[4-[5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]phenoxy]-2-methylpropanamide has a molecular weight of 549.53 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]phenoxy]-2-methylpropanamide is sourced from PubChem (CID 155685608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).