Acetic acid;N-(2-amino-5-bromo-3-pyridinyl)-1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxamide;6-bromo-2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine;1-(4-bromophenyl)cyclobutane-1-carboxylic acid;5-bromopyridine-2,3-diamine;1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxylic acid;2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile;2-cyclopropyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
C129H135BBr4N18O9 — CID 161054177
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACacetic acid;N-(2-amino-5-bromo-3-pyridinyl)-1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxamide;6-bromo-2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine;1-(4-bromophenyl)cyclobutane-1-carboxylic acid;5-bromopyridine-2,3-diamine;1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxylic acid;2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile;2-cyclopropyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(=O)O.Cc1cc(C2CC2)ncc1-c1ccc(C2(C(=O)Nc3cc(Br)cnc3N)CCC2)cc1.Cc1cc(C2CC2)ncc1-c1ccc(C2(C(=O)O)CCC2)cc1.Cc1cc(C2CC2)ncc1-c1ccc(C2(c3nc4ncc(Br)cc4[nH]3)CCC2)cc1.Cc1cc(C2CC2)ncc1-c1ccc(C2(c3nc4ncc(C#N)cc4[nH]3)CCC2)cc1.Cc1cc(C2CC2)ncc1B1OC(C)(C)C(C)(C)O1.Nc1cc(Br)cnc1N.O=C(O)C1(c2ccc(Br)cc2)CCC1
InChIInChI=1S/C26H23N5.C25H25BrN4O.C25H23BrN4.C20H21NO2.C15H22BNO2.C11H11BrO2.C5H6BrN3.C2H4O2/c1-16-11-22(19-3-4-19)28-15-21(16)18-5-7-20(8-6-18)26(9-2-10-26)25-30-23-12-17(13-27)14-29-24(23)31-25;1-15-11-21(17-3-4-17)28-14-20(15)16-5-7-18(8-6-16)25(9-2-10-25)24(31)30-22-12-19(26)13-29-23(22)27;1-15-11-21(17-3-4-17)27-14-20(15)16-5-7-18(8-6-16)25(9-2-10-25)24-29-22-12-19(26)13-28-23(22)30-24;1-13-11-18(15-3-4-15)21-12-17(13)14-5-7-16(8-6-14)20(19(22)23)9-2-10-20;1-10-8-13(11-6-7-11)17-9-12(10)16-18-14(2,3)15(4,5)19-16;12-9-4-2-8(3-5-9)11(10(13)14)6-1-7-11;6-3-1-4(7)5(8)9-2-3;1-2(3)4/h5-8,11-12,14-15,19H,2-4,9-10H2,1H3,(H,29,30,31);5-8,11-14,17H,2-4,9-10H2,1H3,(H2,27,29)(H,30,31);5-8,11-14,17H,2-4,9-10H2,1H3,(H,28,29,30);5-8,11-12,15H,2-4,9-10H2,1H3,(H,22,23);8-9,11H,6-7H2,1-5H3;2-5H,1,6-7H2,(H,13,14);1-2H,7H2,(H2,8,9);1H3,(H,3,4)
InChIKeyJCZOLXKGYVEETR-UHFFFAOYSA-N
MW2412.04 g/mol
LogP28.78
Rot. Bonds21
About Acetic acid;N-(2-amino-5-bromo-3-pyridinyl)-1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxamide;6-bromo-2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine;1-(4-bromophenyl)cyclobutane-1-carboxylic acid;5-bromopyridine-2,3-diamine;1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxylic acid;2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile;2-cyclopropyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Acetic acid;N-(2-amino-5-bromo-3-pyridinyl)-1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxamide;6-bromo-2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine;1-(4-bromophenyl)cyclobutane-1-carboxylic acid;5-bromopyridine-2,3-diamine;1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxylic acid;2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile;2-cyclopropyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 161054177) has the molecular formula C129H135BBr4N18O9 and a molecular weight of 2412.04 g/mol. Its IUPAC name is acetic acid;N-(2-amino-5-bromo-3-pyridinyl)-1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxamide;6-bromo-2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine;1-(4-bromophenyl)cyclobutane-1-carboxylic acid;5-bromopyridine-2,3-diamine;1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxylic acid;2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile;2-cyclopropyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
Molecular Properties
| Compound Name | Acetic acid;N-(2-amino-5-bromo-3-pyridinyl)-1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxamide;6-bromo-2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine;1-(4-bromophenyl)cyclobutane-1-carboxylic acid;5-bromopyridine-2,3-diamine;1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxylic acid;2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile;2-cyclopropyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine |
|---|---|
| PubChem CID | 161054177 |
| Molecular Formula | C129H135BBr4N18O9 |
| Molecular Weight | 2412.04 g/mol |
| Exact Mass | 2406.75 |
| IUPAC Name | acetic acid;N-(2-amino-5-bromo-3-pyridinyl)-1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxamide;6-bromo-2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine;1-(4-bromophenyl)cyclobutane-1-carboxylic acid;5-bromopyridine-2,3-diamine;1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxylic acid;2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile;2-cyclopropyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine |
| SMILES | CC(=O)O.Cc1cc(C2CC2)ncc1-c1ccc(C2(C(=O)Nc3cc(Br)cnc3N)CCC2)cc1.Cc1cc(C2CC2)ncc1-c1ccc(C2(C(=O)O)CCC2)cc1.Cc1cc(C2CC2)ncc1-c1ccc(C2(c3nc4ncc(Br)cc4[nH]3)CCC2)cc1.Cc1cc(C2CC2)ncc1-c1ccc(C2(c3nc4ncc(C#N)cc4[nH]3)CCC2)cc1.Cc1cc(C2CC2)ncc1B1OC(C)(C)C(C)(C)O1.Nc1cc(Br)cnc1N.O=C(O)C1(c2ccc(Br)cc2)CCC1 |
| InChI | InChI=1S/C26H23N5.C25H25BrN4O.C25H23BrN4.C20H21NO2.C15H22BNO2.C11H11BrO2.C5H6BrN3.C2H4O2/c1-16-11-22(19-3-4-19)28-15-21(16)18-5-7-20(8-6-18)26(9-2-10-26)25-30-23-12-17(13-27)14-29-24(23)31-25;1-15-11-21(17-3-4-17)28-14-20(15)16-5-7-18(8-6-16)25(9-2-10-25)24(31)30-22-12-19(26)13-29-23(22)27;1-15-11-21(17-3-4-17)27-14-20(15)16-5-7-18(8-6-16)25(9-2-10-25)24-29-22-12-19(26)13-28-23(22)30-24;1-13-11-18(15-3-4-15)21-12-17(13)14-5-7-16(8-6-14)20(19(22)23)9-2-10-20;1-10-8-13(11-6-7-11)17-9-12(10)16-18-14(2,3)15(4,5)19-16;12-9-4-2-8(3-5-9)11(10(13)14)6-1-7-11;6-3-1-4(7)5(8)9-2-3;1-2(3)4/h5-8,11-12,14-15,19H,2-4,9-10H2,1H3,(H,29,30,31);5-8,11-14,17H,2-4,9-10H2,1H3,(H2,27,29)(H,30,31);5-8,11-14,17H,2-4,9-10H2,1H3,(H,28,29,30);5-8,11-12,15H,2-4,9-10H2,1H3,(H,22,23);8-9,11H,6-7H2,1-5H3;2-5H,1,6-7H2,(H,13,14);1-2H,7H2,(H2,8,9);1H3,(H,3,4) |
| InChIKey | JCZOLXKGYVEETR-UHFFFAOYSA-N |
| XLogP | 28.78 |
| TPSA | 434.68 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 161 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2412.04 |
| LogP ≤ 5 | 28.78 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Acetic acid;N-(2-amino-5-bromo-3-pyridinyl)-1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxamide;6-bromo-2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine;1-(4-bromophenyl)cyclobutane-1-carboxylic acid;5-bromopyridine-2,3-diamine;1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxylic acid;2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile;2-cyclopropyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of Acetic acid;N-(2-amino-5-bromo-3-pyridinyl)-1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxamide;6-bromo-2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine;1-(4-bromophenyl)cyclobutane-1-carboxylic acid;5-bromopyridine-2,3-diamine;1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxylic acid;2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile;2-cyclopropyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 161054177) is acetic acid;N-(2-amino-5-bromo-3-pyridinyl)-1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxamide;6-bromo-2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine;1-(4-bromophenyl)cyclobutane-1-carboxylic acid;5-bromopyridine-2,3-diamine;1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxylic acid;2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile;2-cyclopropyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for Acetic acid;N-(2-amino-5-bromo-3-pyridinyl)-1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxamide;6-bromo-2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine;1-(4-bromophenyl)cyclobutane-1-carboxylic acid;5-bromopyridine-2,3-diamine;1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxylic acid;2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile;2-cyclopropyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for Acetic acid;N-(2-amino-5-bromo-3-pyridinyl)-1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxamide;6-bromo-2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine;1-(4-bromophenyl)cyclobutane-1-carboxylic acid;5-bromopyridine-2,3-diamine;1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxylic acid;2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile;2-cyclopropyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC(=O)O.Cc1cc(C2CC2)ncc1-c1ccc(C2(C(=O)Nc3cc(Br)cnc3N)CCC2)cc1.Cc1cc(C2CC2)ncc1-c1ccc(C2(C(=O)O)CCC2)cc1.Cc1cc(C2CC2)ncc1-c1ccc(C2(c3nc4ncc(Br)cc4[nH]3)CCC2)cc1.Cc1cc(C2CC2)ncc1-c1ccc(C2(c3nc4ncc(C#N)cc4[nH]3)CCC2)cc1.Cc1cc(C2CC2)ncc1B1OC(C)(C)C(C)(C)O1.Nc1cc(Br)cnc1N.O=C(O)C1(c2ccc(Br)cc2)CCC1.
What is the InChIKey of Acetic acid;N-(2-amino-5-bromo-3-pyridinyl)-1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxamide;6-bromo-2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine;1-(4-bromophenyl)cyclobutane-1-carboxylic acid;5-bromopyridine-2,3-diamine;1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxylic acid;2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile;2-cyclopropyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is JCZOLXKGYVEETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5.C25H25BrN4O.C25H23BrN4.C20H21NO2.C15H22BNO2.C11H11BrO2.C5H6BrN3.C2H4O2/c1-16-11-22(19-3-4-19)28-15-21(16)18-5-7-20(8-6-18)26(9-2-10-26)25-30-23-12-17(13-27)14-29-24(23)31-25;1-15-11-21(17-3-4-17)28-14-20(15)16-5-7-18(8-6-16)25(9-2-10-25)24(31)30-22-12-19(26)13-29-23(22)27;1-15-11-21(17-3-4-17)27-14-20(15)16-5-7-18(8-6-16)25(9-2-10-25)24-29-22-12-19(26)13-28-23(22)30-24;1-13-11-18(15-3-4-15)21-12-17(13)14-5-7-16(8-6-14)20(19(22)23)9-2-10-20;1-10-8-13(11-6-7-11)17-9-12(10)16-18-14(2,3)15(4,5)19-16;12-9-4-2-8(3-5-9)11(10(13)14)6-1-7-11;6-3-1-4(7)5(8)9-2-3;1-2(3)4/h5-8,11-12,14-15,19H,2-4,9-10H2,1H3,(H,29,30,31);5-8,11-14,17H,2-4,9-10H2,1H3,(H2,27,29)(H,30,31);5-8,11-14,17H,2-4,9-10H2,1H3,(H,28,29,30);5-8,11-12,15H,2-4,9-10H2,1H3,(H,22,23);8-9,11H,6-7H2,1-5H3;2-5H,1,6-7H2,(H,13,14);1-2H,7H2,(H2,8,9);1H3,(H,3,4).
What are the key properties of Acetic acid;N-(2-amino-5-bromo-3-pyridinyl)-1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxamide;6-bromo-2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine;1-(4-bromophenyl)cyclobutane-1-carboxylic acid;5-bromopyridine-2,3-diamine;1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxylic acid;2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile;2-cyclopropyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
Acetic acid;N-(2-amino-5-bromo-3-pyridinyl)-1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxamide;6-bromo-2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine;1-(4-bromophenyl)cyclobutane-1-carboxylic acid;5-bromopyridine-2,3-diamine;1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxylic acid;2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile;2-cyclopropyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 2412.04 g/mol, XLogP of 28.78, 21 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for Acetic acid;N-(2-amino-5-bromo-3-pyridinyl)-1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxamide;6-bromo-2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine;1-(4-bromophenyl)cyclobutane-1-carboxylic acid;5-bromopyridine-2,3-diamine;1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutane-1-carboxylic acid;2-[1-[4-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]cyclobutyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile;2-cyclopropyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 161054177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161054177 — identifiers, structure, computed properties (public domain)
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