5-chloro-1-(2-fluoro-2-methylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-chloro-3-methyl-1H-imidazo[4,5-b]pyridin-2-one;3-[1-(2-fluoro-2-methylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]pyridine-4-carbonitrile;1-iodo-2,2-dimethylpropane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbonitrile

C52H61BCl2F2IN13O5 — CID 159037390

About 5-chloro-1-(2-fluoro-2-methylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-chloro-3-methyl-1H-imidazo[4,5-b]pyridin-2-one;3-[1-(2-fluoro-2-methylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]pyridine-4-carbonitrile;1-iodo-2,2-dimethylpropane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbonitrile

5-chloro-1-(2-fluoro-2-methylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-chloro-3-methyl-1H-imidazo[4,5-b]pyridin-2-one;3-[1-(2-fluoro-2-methylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]pyridine-4-carbonitrile;1-iodo-2,2-dimethylpropane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbonitrile (PubChem CID 159037390) has the molecular formula C52H61BCl2F2IN13O5 and a molecular weight of 1194.76 g/mol. Its IUPAC name is 5-chloro-1-(2-fluoro-2-methylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-chloro-3-methyl-1H-imidazo[4,5-b]pyridin-2-one;3-[1-(2-fluoro-2-methylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]pyridine-4-carbonitrile;1-iodo-2,2-dimethylpropane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 5-chloro-1-(2-fluoro-2-methylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-chloro-3-methyl-1H-imidazo[4,5-b]pyridin-2-one;3-[1-(2-fluoro-2-methylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]pyridine-4-carbonitrile;1-iodo-2,2-dimethylpropane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbonitrile
• PubChem CID: 159037390
• Molecular Formula: C52H61BCl2F2IN13O5
• Molecular Weight: 1194.76 g/mol
• Exact Mass: 1193.34
• IUPAC Name: 5-chloro-1-(2-fluoro-2-methylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-chloro-3-methyl-1H-imidazo[4,5-b]pyridin-2-one;3-[1-(2-fluoro-2-methylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]pyridine-4-carbonitrile;1-iodo-2,2-dimethylpropane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbonitrile
• SMILES: CC(C)(C)CI.CC1(C)OB(c2cnccc2C#N)OC1(C)C.Cn1c(=O)[nH]c2ccc(Cl)nc21.Cn1c(=O)n(CC(C)(C)F)c2ccc(-c3cnccc3C#N)nc21.Cn1c(=O)n(CC(C)(C)F)c2ccc(Cl)nc21
• InChI: InChI=1S/C17H16FN5O.C12H15BN2O2.C11H13ClFN3O.C7H6ClN3O.C5H11I/c1-17(2,18)10-23-14-5-4-13(21-15(14)22(3)16(23)24)12-9-20-7-6-11(12)8-19;1-11(2)12(3,4)17-13(16-11)10-8-15-6-5-9(10)7-14;1-11(2,13)6-16-7-4-5-8(12)14-9(7)15(3)10(16)17;1-11-6-4(9-7(11)12)2-3-5(8)10-6;1-5(2,3)4-6/h4-7,9H,10H2,1-3H3;5-6,8H,1-4H3;4-5H,6H2,1-3H3;2-3H,1H3,(H,9,12);4H2,1-3H3
• InChIKey: JVPVJIPDPAYZKX-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 222.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1194.76
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2-fluoro-2-methylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-chloro-3-methyl-1H-imidazo[4,5-b]pyridin-2-one;3-[1-(2-fluoro-2-methylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]pyridine-4-carbonitrile;1-iodo-2,2-dimethylpropane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbonitrile?

The IUPAC name of 5-chloro-1-(2-fluoro-2-methylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-chloro-3-methyl-1H-imidazo[4,5-b]pyridin-2-one;3-[1-(2-fluoro-2-methylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]pyridine-4-carbonitrile;1-iodo-2,2-dimethylpropane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbonitrile (CID 159037390) is 5-chloro-1-(2-fluoro-2-methylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-chloro-3-methyl-1H-imidazo[4,5-b]pyridin-2-one;3-[1-(2-fluoro-2-methylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]pyridine-4-carbonitrile;1-iodo-2,2-dimethylpropane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbonitrile.

What is the SMILES notation for 5-chloro-1-(2-fluoro-2-methylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-chloro-3-methyl-1H-imidazo[4,5-b]pyridin-2-one;3-[1-(2-fluoro-2-methylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]pyridine-4-carbonitrile;1-iodo-2,2-dimethylpropane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbonitrile?

The canonical SMILES for 5-chloro-1-(2-fluoro-2-methylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-chloro-3-methyl-1H-imidazo[4,5-b]pyridin-2-one;3-[1-(2-fluoro-2-methylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]pyridine-4-carbonitrile;1-iodo-2,2-dimethylpropane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbonitrile is CC(C)(C)CI.CC1(C)OB(c2cnccc2C#N)OC1(C)C.Cn1c(=O)[nH]c2ccc(Cl)nc21.Cn1c(=O)n(CC(C)(C)F)c2ccc(-c3cnccc3C#N)nc21.Cn1c(=O)n(CC(C)(C)F)c2ccc(Cl)nc21.

What is the InChIKey of 5-chloro-1-(2-fluoro-2-methylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-chloro-3-methyl-1H-imidazo[4,5-b]pyridin-2-one;3-[1-(2-fluoro-2-methylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]pyridine-4-carbonitrile;1-iodo-2,2-dimethylpropane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbonitrile?

The InChIKey is JVPVJIPDPAYZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O.C12H15BN2O2.C11H13ClFN3O.C7H6ClN3O.C5H11I/c1-17(2,18)10-23-14-5-4-13(21-15(14)22(3)16(23)24)12-9-20-7-6-11(12)8-19;1-11(2)12(3,4)17-13(16-11)10-8-15-6-5-9(10)7-14;1-11(2,13)6-16-7-4-5-8(12)14-9(7)15(3)10(16)17;1-11-6-4(9-7(11)12)2-3-5(8)10-6;1-5(2,3)4-6/h4-7,9H,10H2,1-3H3;5-6,8H,1-4H3;4-5H,6H2,1-3H3;2-3H,1H3,(H,9,12);4H2,1-3H3.

What are the key properties of 5-chloro-1-(2-fluoro-2-methylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-chloro-3-methyl-1H-imidazo[4,5-b]pyridin-2-one;3-[1-(2-fluoro-2-methylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]pyridine-4-carbonitrile;1-iodo-2,2-dimethylpropane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbonitrile?

5-chloro-1-(2-fluoro-2-methylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-chloro-3-methyl-1H-imidazo[4,5-b]pyridin-2-one;3-[1-(2-fluoro-2-methylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]pyridine-4-carbonitrile;1-iodo-2,2-dimethylpropane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbonitrile has a molecular weight of 1194.76 g/mol, XLogP of 9.19, 6 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-(2-fluoro-2-methylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-chloro-3-methyl-1H-imidazo[4,5-b]pyridin-2-one;3-[1-(2-fluoro-2-methylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]pyridine-4-carbonitrile;1-iodo-2,2-dimethylpropane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbonitrile is sourced from PubChem (CID 159037390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).