6-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridin-2-one;2-oxo-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridine-6-carboxylic acid

C43H42F8N6O9S — CID 165060744

IUPAC6-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridin-2-one;2-oxo-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridine-6-carboxylic acid
SMILESCC(C)n1c(=O)n(-c2cccc(OC(F)(F)C(F)F)c2)c2ncc(C(=O)CC3(C)CCS(=O)(=O)CC3)cc21.CC(C)n1c(=O)n(-c2cccc(OC(F)(F)C(F)F)c2)c2ncc(C(=O)O)cc21
InChIInChI=1S/C25H27F4N3O5S.C18H15F4N3O4/c1-15(2)31-19-11-16(20(33)13-24(3)7-9-38(35,36)10-8-24)14-30-21(19)32(23(31)34)17-5-4-6-18(12-17)37-25(28,29)22(26)27;1-9(2)24-13-6-10(15(26)27)8-23-14(13)25(17(24)28)11-4-3-5-12(7-11)29-18(21,22)16(19)20/h4-6,11-12,14-15,22H,7-10,13H2,1-3H3;3-9,16H,1-2H3,(H,26,27)
InChIKeyRDRVIXHDBVGBAA-UHFFFAOYSA-N
MW970.89 g/mol
LogP8.50
Rot. Bonds14

About 6-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridin-2-one;2-oxo-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridine-6-carboxylic acid

6-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridin-2-one;2-oxo-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridine-6-carboxylic acid (PubChem CID 165060744) has the molecular formula C43H42F8N6O9S and a molecular weight of 970.89 g/mol. Its IUPAC name is 6-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridin-2-one;2-oxo-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name6-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridin-2-one;2-oxo-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridine-6-carboxylic acid
PubChem CID165060744
Molecular FormulaC43H42F8N6O9S
Molecular Weight970.89 g/mol
Exact Mass970.26
IUPAC Name6-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridin-2-one;2-oxo-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridine-6-carboxylic acid
SMILESCC(C)n1c(=O)n(-c2cccc(OC(F)(F)C(F)F)c2)c2ncc(C(=O)CC3(C)CCS(=O)(=O)CC3)cc21.CC(C)n1c(=O)n(-c2cccc(OC(F)(F)C(F)F)c2)c2ncc(C(=O)O)cc21
InChIInChI=1S/C25H27F4N3O5S.C18H15F4N3O4/c1-15(2)31-19-11-16(20(33)13-24(3)7-9-38(35,36)10-8-24)14-30-21(19)32(23(31)34)17-5-4-6-18(12-17)37-25(28,29)22(26)27;1-9(2)24-13-6-10(15(26)27)8-23-14(13)25(17(24)28)11-4-3-5-12(7-11)29-18(21,22)16(19)20/h4-6,11-12,14-15,22H,7-10,13H2,1-3H3;3-9,16H,1-2H3,(H,26,27)
InChIKeyRDRVIXHDBVGBAA-UHFFFAOYSA-N
XLogP8.50
TPSA186.61 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500970.89
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 6-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridin-2-one;2-oxo-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridine-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridin-2-one;2-oxo-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridine-6-carboxylic acid?
The IUPAC name of 6-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridin-2-one;2-oxo-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridine-6-carboxylic acid (CID 165060744) is 6-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridin-2-one;2-oxo-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 6-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridin-2-one;2-oxo-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridine-6-carboxylic acid?
The canonical SMILES for 6-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridin-2-one;2-oxo-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridine-6-carboxylic acid is CC(C)n1c(=O)n(-c2cccc(OC(F)(F)C(F)F)c2)c2ncc(C(=O)CC3(C)CCS(=O)(=O)CC3)cc21.CC(C)n1c(=O)n(-c2cccc(OC(F)(F)C(F)F)c2)c2ncc(C(=O)O)cc21.
What is the InChIKey of 6-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridin-2-one;2-oxo-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridine-6-carboxylic acid?
The InChIKey is RDRVIXHDBVGBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N3O5S.C18H15F4N3O4/c1-15(2)31-19-11-16(20(33)13-24(3)7-9-38(35,36)10-8-24)14-30-21(19)32(23(31)34)17-5-4-6-18(12-17)37-25(28,29)22(26)27;1-9(2)24-13-6-10(15(26)27)8-23-14(13)25(17(24)28)11-4-3-5-12(7-11)29-18(21,22)16(19)20/h4-6,11-12,14-15,22H,7-10,13H2,1-3H3;3-9,16H,1-2H3,(H,26,27).
What are the key properties of 6-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridin-2-one;2-oxo-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridine-6-carboxylic acid?
6-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridin-2-one;2-oxo-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridine-6-carboxylic acid has a molecular weight of 970.89 g/mol, XLogP of 8.50, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridin-2-one;2-oxo-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 165060744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).