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

C48H43Br2N9O6S2 — CID 167558680

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

3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylic acid;methyl 3-[(1R,3S)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 167558680) has the molecular formula C48H43Br2N9O6S2 and a molecular weight of 1065.87 g/mol. Its IUPAC name is 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylic acid;methyl 3-[(1R,3S)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylic acid;methyl 3-[(1R,3S)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate
• PubChem CID: 167558680
• Molecular Formula: C48H43Br2N9O6S2
• Molecular Weight: 1065.87 g/mol
• Exact Mass: 1063.11
• IUPAC Name: 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylic acid;methyl 3-[(1R,3S)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate
• SMILES: COC(=O)c1cc2nc(-c3ccccn3)n([C@@H]3CCC[C@H](CC(=O)c4ccc(Br)s4)C3)c2cn1.O=C(O)c1cc2nc(-c3ccccn3)n([C@@H]3CCC[C@H](NC(=O)c4ccc(Br)s4)C3)c2cn1
• InChI: InChI=1S/C25H23BrN4O3S.C23H20BrN5O3S/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;24-20-8-7-19(33-20)22(30)27-13-4-3-5-14(10-13)29-18-12-26-17(23(31)32)11-16(18)28-21(29)15-6-1-2-9-25-15/h2-3,7-10,13-16H,4-6,11-12H2,1H3;1-2,6-9,11-14H,3-5,10H2,(H,27,30)(H,31,32)/t15-,16+;13-,14+/m00/s1
• InChIKey: DIRDLOAUVFMPPX-MSPOIQFISA-N
• XLogP: 11.04
• TPSA: 196.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.87
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylic acid;methyl 3-[(1R,3S)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate (CID 167558680) is 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylic acid;methyl 3-[(1R,3S)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate.

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

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

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

The InChIKey is DIRDLOAUVFMPPX-MSPOIQFISA-N. The full InChI is InChI=1S/C25H23BrN4O3S.C23H20BrN5O3S/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;24-20-8-7-19(33-20)22(30)27-13-4-3-5-14(10-13)29-18-12-26-17(23(31)32)11-16(18)28-21(29)15-6-1-2-9-25-15/h2-3,7-10,13-16H,4-6,11-12H2,1H3;1-2,6-9,11-14H,3-5,10H2,(H,27,30)(H,31,32)/t15-,16+;13-,14+/m00/s1.

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

3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylic acid;methyl 3-[(1R,3S)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 1065.87 g/mol, XLogP of 11.04, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylic acid;methyl 3-[(1R,3S)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 167558680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).