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

C₂₅H₂₅BrN₆O₂S — CID 155574617

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

3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxamide (PubChem CID 155574617) has the molecular formula C₂₅H₂₅BrN₆O₂S and a molecular weight of 553.49 g/mol. Its IUPAC name is 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxamide
• PubChem CID: 155574617
• Molecular Formula: C₂₅H₂₅BrN₆O₂S
• Molecular Weight: 553.49 g/mol
• Exact Mass: 552.09
• IUPAC Name: 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxamide
• SMILES: CN(C)C(=O)c1cc2nc(-c3ccccn3)n([C@@H]3CCC[C@H](NC(=O)c4ccc(Br)s4)C3)c2cn1
• InChI: InChI=1S/C25H25BrN6O2S/c1-31(2)25(34)19-13-18-20(14-28-19)32(23(30-18)17-8-3-4-11-27-17)16-7-5-6-15(12-16)29-24(33)21-9-10-22(26)35-21/h3-4,8-11,13-16H,5-7,12H2,1-2H3,(H,29,33)/t15-,16+/m0/s1
• InChIKey: WMUWXARQOXPYCS-JKSUJKDBSA-N
• XLogP: 4.93
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxamide (CID 155574617) is 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxamide.

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

The canonical SMILES for 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxamide is CN(C)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]-N,N-dimethyl-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxamide?

The InChIKey is WMUWXARQOXPYCS-JKSUJKDBSA-N. The full InChI is InChI=1S/C25H25BrN6O2S/c1-31(2)25(34)19-13-18-20(14-28-19)32(23(30-18)17-8-3-4-11-27-17)16-7-5-6-15(12-16)29-24(33)21-9-10-22(26)35-21/h3-4,8-11,13-16H,5-7,12H2,1-2H3,(H,29,33)/t15-,16+/m0/s1.

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

3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxamide has a molecular weight of 553.49 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxamide is sourced from PubChem (CID 155574617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155574617 — identifiers, structure, computed properties (public domain)

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