2-[[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]-N-methyl-2-methylsulfanylacetamide

C19H20F3N5O4S2 — CID 152539963

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

2-[[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]-N-methyl-2-methylsulfanylacetamide (PubChem CID 152539963) has the molecular formula C19H20F3N5O4S2 and a molecular weight of 503.53 g/mol. Its IUPAC name is 2-[[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]-N-methyl-2-methylsulfanylacetamide.

Molecular Properties

• Compound Name: 2-[[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]-N-methyl-2-methylsulfanylacetamide
• PubChem CID: 152539963
• Molecular Formula: C19H20F3N5O4S2
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.09
• IUPAC Name: 2-[[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]-N-methyl-2-methylsulfanylacetamide
• SMILES: CCS(=O)(=O)c1cc(OC(SC)C(=O)NC)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
• InChI: InChI=1S/C19H20F3N5O4S2/c1-5-33(29,30)13-6-10(31-18(32-4)17(28)23-2)8-25-15(13)16-26-11-7-14(19(20,21)22)24-9-12(11)27(16)3/h6-9,18H,5H2,1-4H3,(H,23,28)
• InChIKey: YLIOBPHQCKNKLA-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 116.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]-N-methyl-2-methylsulfanylacetamide (CID 152539963) is 2-[[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]-N-methyl-2-methylsulfanylacetamide.

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

The canonical SMILES for 2-[[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]-N-methyl-2-methylsulfanylacetamide is CCS(=O)(=O)c1cc(OC(SC)C(=O)NC)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.

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

The InChIKey is YLIOBPHQCKNKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O4S2/c1-5-33(29,30)13-6-10(31-18(32-4)17(28)23-2)8-25-15(13)16-26-11-7-14(19(20,21)22)24-9-12(11)27(16)3/h6-9,18H,5H2,1-4H3,(H,23,28).

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

2-[[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]-N-methyl-2-methylsulfanylacetamide has a molecular weight of 503.53 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]-N-methyl-2-methylsulfanylacetamide is sourced from PubChem (CID 152539963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).