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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-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
SMILESCOC(=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
InChIInChI=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
InChIKeyJAHLPQODRZXPSZ-YPWLWYHYSA-N
MW1965.89 g/mol
LogP19.50
Rot. Bonds27
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).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158858004 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.