2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid;methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate;methyl 2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate

C98H85BBrCl3F6N12O14 — CID 158858004

About 2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid;methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate;methyl 2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate

2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid;methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate;methyl 2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate (PubChem CID 158858004) has the molecular formula C98H85BBrCl3F6N12O14 and a molecular weight of 1965.89 g/mol. Its IUPAC name is 2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid;methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate;methyl 2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: 2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid;methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate;methyl 2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
• PubChem CID: 158858004
• Molecular Formula: C98H85BBrCl3F6N12O14
• Molecular Weight: 1965.89 g/mol
• Exact Mass: 1962.46
• IUPAC Name: 2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid;methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate;methyl 2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)cc5F)n4)c(F)c3)n(C[C@@H]3CCO3)c2n1.COC(=O)c1ccc2nc(Cc3ccc(B4OC(C)(C)C(C)(C)O4)c(F)c3)n(C[C@@H]3CCO3)c2n1.Fc1cc(Cl)ccc1COc1cccc(Br)n1.O=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)cc5F)n4)c(F)c3)n(C[C@@H]3CCO3)c2n1
• InChI: InChI=1S/C31H25ClF2N4O4.C30H23ClF2N4O4.C25H29BFN3O5.C12H8BrClFNO/c1-40-31(39)27-10-9-26-30(37-27)38(16-21-11-12-41-21)28(35-26)14-18-5-8-22(24(34)13-18)25-3-2-4-29(36-25)42-17-19-6-7-20(32)15-23(19)33;31-19-6-5-18(22(32)14-19)16-41-28-3-1-2-24(35-28)21-7-4-17(12-23(21)33)13-27-34-25-8-9-26(30(38)39)36-29(25)37(27)15-20-10-11-40-20;1-24(2)25(3,4)35-26(34-24)17-7-6-15(12-18(17)27)13-21-28-19-8-9-20(23(31)32-5)29-22(19)30(21)14-16-10-11-33-16;13-11-2-1-3-12(16-11)17-7-8-4-5-9(14)6-10(8)15/h2-10,13,15,21H,11-12,14,16-17H2,1H3;1-9,12,14,20H,10-11,13,15-16H2,(H,38,39);6-9,12,16H,10-11,13-14H2,1-5H3;1-6H,7H2/t21-;20-;16-;/m000./s1
• InChIKey: JAHLPQODRZXPSZ-YPWLWYHYSA-N
• XLogP: 19.50
• TPSA: 294.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 27
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1965.89
LogP ≤ 5	19.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid;methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate;methyl 2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate?

The IUPAC name of 2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid;methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate;methyl 2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate (CID 158858004) is 2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid;methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate;methyl 2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate.

What is the SMILES notation for 2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid;methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate;methyl 2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate?

The canonical SMILES for 2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid;methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate;methyl 2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate is COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)cc5F)n4)c(F)c3)n(C[C@@H]3CCO3)c2n1.COC(=O)c1ccc2nc(Cc3ccc(B4OC(C)(C)C(C)(C)O4)c(F)c3)n(C[C@@H]3CCO3)c2n1.Fc1cc(Cl)ccc1COc1cccc(Br)n1.O=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)cc5F)n4)c(F)c3)n(C[C@@H]3CCO3)c2n1.

What is the InChIKey of 2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid;methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate;methyl 2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate?

The InChIKey is JAHLPQODRZXPSZ-YPWLWYHYSA-N. The full InChI is InChI=1S/C31H25ClF2N4O4.C30H23ClF2N4O4.C25H29BFN3O5.C12H8BrClFNO/c1-40-31(39)27-10-9-26-30(37-27)38(16-21-11-12-41-21)28(35-26)14-18-5-8-22(24(34)13-18)25-3-2-4-29(36-25)42-17-19-6-7-20(32)15-23(19)33;31-19-6-5-18(22(32)14-19)16-41-28-3-1-2-24(35-28)21-7-4-17(12-23(21)33)13-27-34-25-8-9-26(30(38)39)36-29(25)37(27)15-20-10-11-40-20;1-24(2)25(3,4)35-26(34-24)17-7-6-15(12-18(17)27)13-21-28-19-8-9-20(23(31)32-5)29-22(19)30(21)14-16-10-11-33-16;13-11-2-1-3-12(16-11)17-7-8-4-5-9(14)6-10(8)15/h2-10,13,15,21H,11-12,14,16-17H2,1H3;1-9,12,14,20H,10-11,13,15-16H2,(H,38,39);6-9,12,16H,10-11,13-14H2,1-5H3;1-6H,7H2/t21-;20-;16-;/m000./s1.

What are the key properties of 2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid;methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate;methyl 2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate?

2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid;methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate;methyl 2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate has a molecular weight of 1965.89 g/mol, XLogP of 19.50, 27 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid;methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate;methyl 2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate is sourced from PubChem (CID 158858004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).