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

C25H23BrN4O3S — CID 167558681

About methyl 3-[(1R,3S)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-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 (PubChem CID 167558681) has the molecular formula C25H23BrN4O3S and a molecular weight of 539.46 g/mol. Its IUPAC name is 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: 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: 167558681
• Molecular Formula: C25H23BrN4O3S
• Molecular Weight: 539.46 g/mol
• Exact Mass: 538.07
• IUPAC Name: 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
• InChI: InChI=1S/C25H23BrN4O3S/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/h2-3,7-10,13-16H,4-6,11-12H2,1H3/t15-,16+/m0/s1
• InChIKey: VFJCJLWDYFYQHO-JKSUJKDBSA-N
• XLogP: 6.11
• TPSA: 86.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.46
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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 methyl 3-[(1R,3S)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate (CID 167558681) is 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 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 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.

What is the InChIKey of 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 VFJCJLWDYFYQHO-JKSUJKDBSA-N. The full InChI is InChI=1S/C25H23BrN4O3S/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/h2-3,7-10,13-16H,4-6,11-12H2,1H3/t15-,16+/m0/s1.

What are the key properties of methyl 3-[(1R,3S)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-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 has a molecular weight of 539.46 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 167558681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).