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

C21H21ClF3N5O5S — CID 171655163

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

5-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-3-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide (PubChem CID 171655163) has the molecular formula C21H21ClF3N5O5S and a molecular weight of 547.94 g/mol. Its IUPAC name is 5-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-3-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-3-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide
• PubChem CID: 171655163
• Molecular Formula: C21H21ClF3N5O5S
• Molecular Weight: 547.94 g/mol
• Exact Mass: 547.09
• IUPAC Name: 5-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-3-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide
• SMILES: Cn1c(C(=O)NC2(C)CCS(=O)(=O)CC2)nc2ccc(Oc3ncc(Cl)cc3OCC(F)(F)F)nc21
• InChI: InChI=1S/C21H21ClF3N5O5S/c1-20(5-7-36(32,33)8-6-20)29-18(31)17-27-13-3-4-15(28-16(13)30(17)2)35-19-14(9-12(22)10-26-19)34-11-21(23,24)25/h3-4,9-10H,5-8,11H2,1-2H3,(H,29,31)
• InChIKey: ABGVQXNYOKRTIR-UHFFFAOYSA-N
• XLogP: 3.45
• 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	547.94
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-3-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide (CID 171655163) is 5-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-3-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide.

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

The canonical SMILES for 5-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-3-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide is Cn1c(C(=O)NC2(C)CCS(=O)(=O)CC2)nc2ccc(Oc3ncc(Cl)cc3OCC(F)(F)F)nc21.

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

The InChIKey is ABGVQXNYOKRTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N5O5S/c1-20(5-7-36(32,33)8-6-20)29-18(31)17-27-13-3-4-15(28-16(13)30(17)2)35-19-14(9-12(22)10-26-19)34-11-21(23,24)25/h3-4,9-10H,5-8,11H2,1-2H3,(H,29,31).

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

5-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-3-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide has a molecular weight of 547.94 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-3-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[4,5-b]pyridine-2-carboxamide is sourced from PubChem (CID 171655163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).