6-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-c]pyridine-2-carboxamide

C21H21F4N5O5S — CID 171655322

About 6-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-c]pyridine-2-carboxamide

6-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-c]pyridine-2-carboxamide (PubChem CID 171655322) has the molecular formula C21H21F4N5O5S and a molecular weight of 531.49 g/mol. Its IUPAC name is 6-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-c]pyridine-2-carboxamide
• PubChem CID: 171655322
• Molecular Formula: C21H21F4N5O5S
• Molecular Weight: 531.49 g/mol
• Exact Mass: 531.12
• IUPAC Name: 6-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-c]pyridine-2-carboxamide
• SMILES: Cn1c(C(=O)NC2(C)CCS(=O)(=O)CC2)nc2cnc(Oc3ncc(F)cc3OCC(F)(F)F)cc21
• InChI: InChI=1S/C21H21F4N5O5S/c1-20(3-5-36(32,33)6-4-20)29-18(31)17-28-13-10-26-16(8-14(13)30(17)2)35-19-15(7-12(22)9-27-19)34-11-21(23,24)25/h7-10H,3-6,11H2,1-2H3,(H,29,31)
• InChIKey: IUYOZLXRMAOTOJ-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 125.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.49
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-c]pyridine-2-carboxamide?

The IUPAC name of 6-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-c]pyridine-2-carboxamide (CID 171655322) is 6-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-c]pyridine-2-carboxamide.

What is the SMILES notation for 6-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-c]pyridine-2-carboxamide?

The canonical SMILES for 6-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-c]pyridine-2-carboxamide is Cn1c(C(=O)NC2(C)CCS(=O)(=O)CC2)nc2cnc(Oc3ncc(F)cc3OCC(F)(F)F)cc21.

What is the InChIKey of 6-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-c]pyridine-2-carboxamide?

The InChIKey is IUYOZLXRMAOTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N5O5S/c1-20(3-5-36(32,33)6-4-20)29-18(31)17-28-13-10-26-16(8-14(13)30(17)2)35-19-15(7-12(22)9-27-19)34-11-21(23,24)25/h7-10H,3-6,11H2,1-2H3,(H,29,31).

What are the key properties of 6-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-c]pyridine-2-carboxamide?

6-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-c]pyridine-2-carboxamide has a molecular weight of 531.49 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-c]pyridine-2-carboxamide is sourced from PubChem (CID 171655322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).