Sodium;2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylic acid;tert-butyl 2-(2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)acetate;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;methyl 2,3-dibromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride
C82H94Br5Cl2F2N20NaO14S3 — CID 158718139
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACsodium;2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylic acid;tert-butyl 2-(2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)acetate;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;methyl 2,3-dibromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride
SMILESCC(C)(C)OC(=O)CC1CCn2cc(Br)nc2C1.COC(=O)C1CCn2c(nc(Br)c2Br)C1.COC(=O)C1CCn2cc(Br)nc2C1.Cc1nc(-c2cnn(C)c2C(=O)CO)sc1C.Cc1nc(-c2cnn(C)c2C(=O)[O-])sc1C.Cl.Cn1ncc(-c2nc(C(F)F)c(Cl)s2)c1C(=O)O.NC1CCn2cc(-c3ccccc3)nc2C1.O=C(O)C1CCn2cc(Br)nc2C1.[Na+]
InChIInChI=1S/C13H19BrN2O2.C13H15N3.C11H13N3O2S.C10H11N3O2S.C9H10Br2N2O2.C9H11BrN2O2.C9H6ClF2N3O2S.C8H9BrN2O2.ClH.Na/c1-13(2,3)18-12(17)7-9-4-5-16-8-10(14)15-11(16)6-9;14-11-6-7-16-9-12(15-13(16)8-11)10-4-2-1-3-5-10;1-6-7(2)17-11(13-6)8-4-12-14(3)10(8)9(16)5-15;1-5-6(2)16-9(12-5)7-4-11-13(3)8(7)10(14)15;1-15-9(14)5-2-3-13-6(4-5)12-7(10)8(13)11;1-14-9(13)6-2-3-12-5-7(10)11-8(12)4-6;1-15-5(9(16)17)3(2-13-15)8-14-4(7(11)12)6(10)18-8;9-6-4-11-2-1-5(8(12)13)3-7(11)10-6;;/h8-9H,4-7H2,1-3H3;1-5,9,11H,6-8,14H2;4,15H,5H2,1-3H3;4H,1-3H3,(H,14,15);5H,2-4H2,1H3;5-6H,2-4H2,1H3;2,7H,1H3,(H,16,17);4-5H,1-3H2,(H,12,13);1H;/q;;;;;;;;;+1/p-1
InChIKeyWDUABOKGHTUEEA-UHFFFAOYSA-M
MW2211.39 g/mol
LogP11.70
Rot. Bonds14
About Sodium;2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylic acid;tert-butyl 2-(2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)acetate;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;methyl 2,3-dibromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride
Sodium;2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylic acid;tert-butyl 2-(2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)acetate;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;methyl 2,3-dibromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride (PubChem CID 158718139) has the molecular formula C82H94Br5Cl2F2N20NaO14S3 and a molecular weight of 2211.39 g/mol. Its IUPAC name is sodium;2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylic acid;tert-butyl 2-(2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)acetate;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;methyl 2,3-dibromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride.
Molecular Properties
| Compound Name | Sodium;2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylic acid;tert-butyl 2-(2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)acetate;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;methyl 2,3-dibromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride |
|---|---|
| PubChem CID | 158718139 |
| Molecular Formula | C82H94Br5Cl2F2N20NaO14S3 |
| Molecular Weight | 2211.39 g/mol |
| Exact Mass | 2204.16 |
| IUPAC Name | sodium;2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylic acid;tert-butyl 2-(2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)acetate;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;methyl 2,3-dibromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride |
| SMILES | CC(C)(C)OC(=O)CC1CCn2cc(Br)nc2C1.COC(=O)C1CCn2c(nc(Br)c2Br)C1.COC(=O)C1CCn2cc(Br)nc2C1.Cc1nc(-c2cnn(C)c2C(=O)CO)sc1C.Cc1nc(-c2cnn(C)c2C(=O)[O-])sc1C.Cl.Cn1ncc(-c2nc(C(F)F)c(Cl)s2)c1C(=O)O.NC1CCn2cc(-c3ccccc3)nc2C1.O=C(O)C1CCn2cc(Br)nc2C1.[Na+] |
| InChI | InChI=1S/C13H19BrN2O2.C13H15N3.C11H13N3O2S.C10H11N3O2S.C9H10Br2N2O2.C9H11BrN2O2.C9H6ClF2N3O2S.C8H9BrN2O2.ClH.Na/c1-13(2,3)18-12(17)7-9-4-5-16-8-10(14)15-11(16)6-9;14-11-6-7-16-9-12(15-13(16)8-11)10-4-2-1-3-5-10;1-6-7(2)17-11(13-6)8-4-12-14(3)10(8)9(16)5-15;1-5-6(2)16-9(12-5)7-4-11-13(3)8(7)10(14)15;1-15-9(14)5-2-3-13-6(4-5)12-7(10)8(13)11;1-14-9(13)6-2-3-12-5-7(10)11-8(12)4-6;1-15-5(9(16)17)3(2-13-15)8-14-4(7(11)12)6(10)18-8;9-6-4-11-2-1-5(8(12)13)3-7(11)10-6;;/h8-9H,4-7H2,1-3H3;1-5,9,11H,6-8,14H2;4,15H,5H2,1-3H3;4H,1-3H3,(H,14,15);5H,2-4H2,1H3;5-6H,2-4H2,1H3;2,7H,1H3,(H,16,17);4-5H,1-3H2,(H,12,13);1H;/q;;;;;;;;;+1/p-1 |
| InChIKey | WDUABOKGHTUEEA-UHFFFAOYSA-M |
| XLogP | 11.70 |
| TPSA | 438.18 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 129 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2211.39 |
| LogP ≤ 5 | 11.70 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 35 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Sodium;2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylic acid;tert-butyl 2-(2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)acetate;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;methyl 2,3-dibromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride?
The IUPAC name of Sodium;2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylic acid;tert-butyl 2-(2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)acetate;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;methyl 2,3-dibromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride (CID 158718139) is sodium;2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylic acid;tert-butyl 2-(2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)acetate;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;methyl 2,3-dibromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride.
What is the SMILES notation for Sodium;2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylic acid;tert-butyl 2-(2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)acetate;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;methyl 2,3-dibromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride?
The canonical SMILES for Sodium;2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylic acid;tert-butyl 2-(2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)acetate;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;methyl 2,3-dibromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride is CC(C)(C)OC(=O)CC1CCn2cc(Br)nc2C1.COC(=O)C1CCn2c(nc(Br)c2Br)C1.COC(=O)C1CCn2cc(Br)nc2C1.Cc1nc(-c2cnn(C)c2C(=O)CO)sc1C.Cc1nc(-c2cnn(C)c2C(=O)[O-])sc1C.Cl.Cn1ncc(-c2nc(C(F)F)c(Cl)s2)c1C(=O)O.NC1CCn2cc(-c3ccccc3)nc2C1.O=C(O)C1CCn2cc(Br)nc2C1.[Na+].
What is the InChIKey of Sodium;2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylic acid;tert-butyl 2-(2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)acetate;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;methyl 2,3-dibromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride?
The InChIKey is WDUABOKGHTUEEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19BrN2O2.C13H15N3.C11H13N3O2S.C10H11N3O2S.C9H10Br2N2O2.C9H11BrN2O2.C9H6ClF2N3O2S.C8H9BrN2O2.ClH.Na/c1-13(2,3)18-12(17)7-9-4-5-16-8-10(14)15-11(16)6-9;14-11-6-7-16-9-12(15-13(16)8-11)10-4-2-1-3-5-10;1-6-7(2)17-11(13-6)8-4-12-14(3)10(8)9(16)5-15;1-5-6(2)16-9(12-5)7-4-11-13(3)8(7)10(14)15;1-15-9(14)5-2-3-13-6(4-5)12-7(10)8(13)11;1-14-9(13)6-2-3-12-5-7(10)11-8(12)4-6;1-15-5(9(16)17)3(2-13-15)8-14-4(7(11)12)6(10)18-8;9-6-4-11-2-1-5(8(12)13)3-7(11)10-6;;/h8-9H,4-7H2,1-3H3;1-5,9,11H,6-8,14H2;4,15H,5H2,1-3H3;4H,1-3H3,(H,14,15);5H,2-4H2,1H3;5-6H,2-4H2,1H3;2,7H,1H3,(H,16,17);4-5H,1-3H2,(H,12,13);1H;/q;;;;;;;;;+1/p-1.
What are the key properties of Sodium;2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylic acid;tert-butyl 2-(2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)acetate;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;methyl 2,3-dibromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride?
Sodium;2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylic acid;tert-butyl 2-(2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)acetate;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;methyl 2,3-dibromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride has a molecular weight of 2211.39 g/mol, XLogP of 11.70, 14 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for Sodium;2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylic acid;tert-butyl 2-(2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)acetate;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 2-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;methyl 2,3-dibromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride is sourced from PubChem (CID 158718139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158718139 — identifiers, structure, computed properties (public domain)
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