Methyl 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate

C₂₄H₂₂BrN₅O₃S — CID 155574578

About Methyl 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate

Methyl 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 155574578) has the molecular formula C₂₄H₂₂BrN₅O₃S and a molecular weight of 540.44 g/mol. Its IUPAC name is methyl 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: Methyl 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate
• PubChem CID: 155574578
• Molecular Formula: C₂₄H₂₂BrN₅O₃S
• Molecular Weight: 540.44 g/mol
• Exact Mass: 539.06
• IUPAC Name: methyl 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate
• SMILES: COC(=O)c1cc2nc(-c3ccccn3)n([C@@H]3CCC[C@H](NC(=O)c4ccc(Br)s4)C3)c2cn1
• InChI: InChI=1S/C24H22BrN5O3S/c1-33-24(32)18-12-17-19(13-27-18)30(22(29-17)16-7-2-3-10-26-16)15-6-4-5-14(11-15)28-23(31)20-8-9-21(25)34-20/h2-3,7-10,12-15H,4-6,11H2,1H3,(H,28,31)/t14-,15+/m0/s1
• InChIKey: NXDQNQUAMNZVPJ-LSDHHAIUSA-N
• XLogP: 5.02
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.44
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Methyl 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate?

The IUPAC name of Methyl 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate (CID 155574578) is methyl 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate.

What is the SMILES notation for Methyl 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate?

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

What is the InChIKey of Methyl 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate?

The InChIKey is NXDQNQUAMNZVPJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C24H22BrN5O3S/c1-33-24(32)18-12-17-19(13-27-18)30(22(29-17)16-7-2-3-10-26-16)15-6-4-5-14(11-15)28-23(31)20-8-9-21(25)34-20/h2-3,7-10,12-15H,4-6,11H2,1H3,(H,28,31)/t14-,15+/m0/s1.

What are the key properties of Methyl 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate?

Methyl 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 540.44 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 155574578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155574578 — identifiers, structure, computed properties (public domain)

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