3-bromo-2-[(4-chloro-2-fluorophenoxy)methyl]pyridine;3-bromo-2-fluoropyridine;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid);methyl 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate;3-(oxetan-2-ylmethyl)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid

C139H135BBr2Cl5F6N17O19 — CID 159063070

About 3-bromo-2-[(4-chloro-2-fluorophenoxy)methyl]pyridine;3-bromo-2-fluoropyridine;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid);methyl 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate;3-(oxetan-2-ylmethyl)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid

3-bromo-2-[(4-chloro-2-fluorophenoxy)methyl]pyridine;3-bromo-2-fluoropyridine;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid);methyl 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate;3-(oxetan-2-ylmethyl)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 159063070) has the molecular formula C139H135BBr2Cl5F6N17O19 and a molecular weight of 2809.58 g/mol. Its IUPAC name is 3-bromo-2-[(4-chloro-2-fluorophenoxy)methyl]pyridine;3-bromo-2-fluoropyridine;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid);methyl 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate;3-(oxetan-2-ylmethyl)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-bromo-2-[(4-chloro-2-fluorophenoxy)methyl]pyridine;3-bromo-2-fluoropyridine;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid);methyl 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate;3-(oxetan-2-ylmethyl)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 159063070
• Molecular Formula: C139H135BBr2Cl5F6N17O19
• Molecular Weight: 2809.58 g/mol
• Exact Mass: 2803.69
• IUPAC Name: 3-bromo-2-[(4-chloro-2-fluorophenoxy)methyl]pyridine;3-bromo-2-fluoropyridine;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid);methyl 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate;3-(oxetan-2-ylmethyl)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: CC1(C)OB(C2=CCN(Cc3nc4ccc(C(=O)O)cc4n3CC3CCO3)CC2)OC1(C)C.COC(=O)c1ccc2nc(CN3CC=C(c4cccnc4OCc4ccc(Cl)cc4F)CC3)n(CC3CCO3)c2c1.Fc1cc(Cl)ccc1OCc1ncccc1Br.Fc1ncccc1Br.O=C(O)c1ccc2nc(CN3CC=C(c4cccnc4OCc4ccc(Cl)cc4F)CC3)n(CC3CCO3)c2c1.O=C(O)c1ccc2nc(CN3CC=C(c4cccnc4OCc4ccc(Cl)cc4F)CC3)n(CC3CCO3)c2c1.OCc1ccc(Cl)cc1F
• InChI: InChI=1S/C31H30ClFN4O4.2C30H28ClFN4O4.C24H32BN3O5.C12H8BrClFNO.C7H6ClFO.C5H3BrFN/c1-39-31(38)21-5-7-27-28(15-21)37(17-24-10-14-40-24)29(35-27)18-36-12-8-20(9-13-36)25-3-2-11-34-30(25)41-19-22-4-6-23(32)16-26(22)33;2*31-22-5-3-21(25(32)15-22)18-40-29-24(2-1-10-33-29)19-7-11-35(12-8-19)17-28-34-26-6-4-20(30(37)38)14-27(26)36(28)16-23-9-13-39-23;1-23(2)24(3,4)33-25(32-23)17-7-10-27(11-8-17)15-21-26-19-6-5-16(22(29)30)13-20(19)28(21)14-18-9-12-31-18;13-9-2-1-5-16-11(9)7-17-12-4-3-8(14)6-10(12)15;8-6-2-1-5(4-10)7(9)3-6;6-4-2-1-3-8-5(4)7/h2-8,11,15-16,24H,9-10,12-14,17-19H2,1H3;2*1-7,10,14-15,23H,8-9,11-13,16-18H2,(H,37,38);5-7,13,18H,8-12,14-15H2,1-4H3,(H,29,30);1-6H,7H2;1-3,10H,4H2;1-3H
• InChIKey: JYSFMGBYKMJUJJ-UHFFFAOYSA-N
• XLogP: 28.28
• TPSA: 399.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 37
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2809.58
LogP ≤ 5	28.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

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 3-bromo-2-[(4-chloro-2-fluorophenoxy)methyl]pyridine;3-bromo-2-fluoropyridine;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid);methyl 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate;3-(oxetan-2-ylmethyl)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 3-bromo-2-[(4-chloro-2-fluorophenoxy)methyl]pyridine;3-bromo-2-fluoropyridine;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid);methyl 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate;3-(oxetan-2-ylmethyl)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid (CID 159063070) is 3-bromo-2-[(4-chloro-2-fluorophenoxy)methyl]pyridine;3-bromo-2-fluoropyridine;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid);methyl 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate;3-(oxetan-2-ylmethyl)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 3-bromo-2-[(4-chloro-2-fluorophenoxy)methyl]pyridine;3-bromo-2-fluoropyridine;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid);methyl 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate;3-(oxetan-2-ylmethyl)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 3-bromo-2-[(4-chloro-2-fluorophenoxy)methyl]pyridine;3-bromo-2-fluoropyridine;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid);methyl 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate;3-(oxetan-2-ylmethyl)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid is CC1(C)OB(C2=CCN(Cc3nc4ccc(C(=O)O)cc4n3CC3CCO3)CC2)OC1(C)C.COC(=O)c1ccc2nc(CN3CC=C(c4cccnc4OCc4ccc(Cl)cc4F)CC3)n(CC3CCO3)c2c1.Fc1cc(Cl)ccc1OCc1ncccc1Br.Fc1ncccc1Br.O=C(O)c1ccc2nc(CN3CC=C(c4cccnc4OCc4ccc(Cl)cc4F)CC3)n(CC3CCO3)c2c1.O=C(O)c1ccc2nc(CN3CC=C(c4cccnc4OCc4ccc(Cl)cc4F)CC3)n(CC3CCO3)c2c1.OCc1ccc(Cl)cc1F.

What is the InChIKey of 3-bromo-2-[(4-chloro-2-fluorophenoxy)methyl]pyridine;3-bromo-2-fluoropyridine;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid);methyl 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate;3-(oxetan-2-ylmethyl)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is JYSFMGBYKMJUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN4O4.2C30H28ClFN4O4.C24H32BN3O5.C12H8BrClFNO.C7H6ClFO.C5H3BrFN/c1-39-31(38)21-5-7-27-28(15-21)37(17-24-10-14-40-24)29(35-27)18-36-12-8-20(9-13-36)25-3-2-11-34-30(25)41-19-22-4-6-23(32)16-26(22)33;2*31-22-5-3-21(25(32)15-22)18-40-29-24(2-1-10-33-29)19-7-11-35(12-8-19)17-28-34-26-6-4-20(30(37)38)14-27(26)36(28)16-23-9-13-39-23;1-23(2)24(3,4)33-25(32-23)17-7-10-27(11-8-17)15-21-26-19-6-5-16(22(29)30)13-20(19)28(21)14-18-9-12-31-18;13-9-2-1-5-16-11(9)7-17-12-4-3-8(14)6-10(12)15;8-6-2-1-5(4-10)7(9)3-6;6-4-2-1-3-8-5(4)7/h2-8,11,15-16,24H,9-10,12-14,17-19H2,1H3;2*1-7,10,14-15,23H,8-9,11-13,16-18H2,(H,37,38);5-7,13,18H,8-12,14-15H2,1-4H3,(H,29,30);1-6H,7H2;1-3,10H,4H2;1-3H.

What are the key properties of 3-bromo-2-[(4-chloro-2-fluorophenoxy)methyl]pyridine;3-bromo-2-fluoropyridine;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid);methyl 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate;3-(oxetan-2-ylmethyl)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid?

3-bromo-2-[(4-chloro-2-fluorophenoxy)methyl]pyridine;3-bromo-2-fluoropyridine;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid);methyl 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate;3-(oxetan-2-ylmethyl)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 2809.58 g/mol, XLogP of 28.28, 37 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2-[(4-chloro-2-fluorophenoxy)methyl]pyridine;3-bromo-2-fluoropyridine;(4-chloro-2-fluorophenyl)methanol;bis(2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid);methyl 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate;3-(oxetan-2-ylmethyl)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 159063070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).