5-bromothiophene-2-carboxylic acid;methyl 3-[(1R,3S)-3-aminocyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-[(1R,3S)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;hydrochloride

C49H48Br2ClN9O7S2 — CID 167647078

About 5-bromothiophene-2-carboxylic acid;methyl 3-[(1R,3S)-3-aminocyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-[(1R,3S)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;hydrochloride

5-bromothiophene-2-carboxylic acid;methyl 3-[(1R,3S)-3-aminocyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-[(1R,3S)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;hydrochloride (PubChem CID 167647078) has the molecular formula C49H48Br2ClN9O7S2 and a molecular weight of 1134.37 g/mol. Its IUPAC name is 5-bromothiophene-2-carboxylic acid;methyl 3-[(1R,3S)-3-aminocyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-[(1R,3S)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 5-bromothiophene-2-carboxylic acid;methyl 3-[(1R,3S)-3-aminocyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-[(1R,3S)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;hydrochloride
• PubChem CID: 167647078
• Molecular Formula: C49H48Br2ClN9O7S2
• Molecular Weight: 1134.37 g/mol
• Exact Mass: 1131.12
• IUPAC Name: 5-bromothiophene-2-carboxylic acid;methyl 3-[(1R,3S)-3-aminocyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-[(1R,3S)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;hydrochloride
• SMILES: COC(=O)c1cc2nc(-c3ccccn3)n([C@@H]3CCC[C@H](CC(=O)c4ccc(Br)s4)C3)c2cn1.COC(=O)c1cc2nc(-c3ccccn3)n([C@@H]3CCC[C@H](N)C3)c2cn1.Cl.O=C(O)c1ccc(Br)s1
• InChI: InChI=1S/C25H23BrN4O3S.C19H21N5O2.C5H3BrO2S.ClH/c1-33-25(32)19-13-18-20(14-28-19)30(24(29-18)17-7-2-3-10-27-17)16-6-4-5-15(11-16)12-21(31)22-8-9-23(26)34-22;1-26-19(25)16-10-15-17(11-22-16)24(13-6-4-5-12(20)9-13)18(23-15)14-7-2-3-8-21-14;6-4-2-1-3(9-4)5(7)8;/h2-3,7-10,13-16H,4-6,11-12H2,1H3;2-3,7-8,10-13H,4-6,9,20H2,1H3;1-2H,(H,7,8);1H/t15-,16+;12-,13+;;/m00../s1
• InChIKey: UOBXHWSUQBTJOO-OFKKJCJISA-N
• XLogP: 11.46
• TPSA: 220.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.37
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 5-bromothiophene-2-carboxylic acid;methyl 3-[(1R,3S)-3-aminocyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-[(1R,3S)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;hydrochloride?

The IUPAC name of 5-bromothiophene-2-carboxylic acid;methyl 3-[(1R,3S)-3-aminocyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-[(1R,3S)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;hydrochloride (CID 167647078) is 5-bromothiophene-2-carboxylic acid;methyl 3-[(1R,3S)-3-aminocyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-[(1R,3S)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;hydrochloride.

What is the SMILES notation for 5-bromothiophene-2-carboxylic acid;methyl 3-[(1R,3S)-3-aminocyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-[(1R,3S)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;hydrochloride?

The canonical SMILES for 5-bromothiophene-2-carboxylic acid;methyl 3-[(1R,3S)-3-aminocyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-[(1R,3S)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;hydrochloride is COC(=O)c1cc2nc(-c3ccccn3)n([C@@H]3CCC[C@H](CC(=O)c4ccc(Br)s4)C3)c2cn1.COC(=O)c1cc2nc(-c3ccccn3)n([C@@H]3CCC[C@H](N)C3)c2cn1.Cl.O=C(O)c1ccc(Br)s1.

What is the InChIKey of 5-bromothiophene-2-carboxylic acid;methyl 3-[(1R,3S)-3-aminocyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-[(1R,3S)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;hydrochloride?

The InChIKey is UOBXHWSUQBTJOO-OFKKJCJISA-N. The full InChI is InChI=1S/C25H23BrN4O3S.C19H21N5O2.C5H3BrO2S.ClH/c1-33-25(32)19-13-18-20(14-28-19)30(24(29-18)17-7-2-3-10-27-17)16-6-4-5-15(11-16)12-21(31)22-8-9-23(26)34-22;1-26-19(25)16-10-15-17(11-22-16)24(13-6-4-5-12(20)9-13)18(23-15)14-7-2-3-8-21-14;6-4-2-1-3(9-4)5(7)8;/h2-3,7-10,13-16H,4-6,11-12H2,1H3;2-3,7-8,10-13H,4-6,9,20H2,1H3;1-2H,(H,7,8);1H/t15-,16+;12-,13+;;/m00../s1.

What are the key properties of 5-bromothiophene-2-carboxylic acid;methyl 3-[(1R,3S)-3-aminocyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-[(1R,3S)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;hydrochloride?

5-bromothiophene-2-carboxylic acid;methyl 3-[(1R,3S)-3-aminocyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-[(1R,3S)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;hydrochloride has a molecular weight of 1134.37 g/mol, XLogP of 11.46, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromothiophene-2-carboxylic acid;methyl 3-[(1R,3S)-3-aminocyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-[(1R,3S)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;hydrochloride is sourced from PubChem (CID 167647078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).