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

C24H23BrN6O2S — CID 155574591

IUPAC3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxamide
SMILESCNC(=O)c1cc2nc(-c3ccccn3)n([C@@H]3CCC[C@H](NC(=O)c4ccc(Br)s4)C3)c2cn1
InChIInChI=1S/C24H23BrN6O2S/c1-26-23(32)18-12-17-19(13-28-18)31(22(30-17)16-7-2-3-10-27-16)15-6-4-5-14(11-15)29-24(33)20-8-9-21(25)34-20/h2-3,7-10,12-15H,4-6,11H2,1H3,(H,26,32)(H,29,33)/t14-,15+/m0/s1
InChIKeyVTACJJHLNHGFJI-LSDHHAIUSA-N
MW539.46 g/mol
LogP4.59
Rot. Bonds5

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

3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxamide (PubChem CID 155574591) has the molecular formula C24H23BrN6O2S and a molecular weight of 539.46 g/mol. Its IUPAC name is 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxamide
PubChem CID155574591
Molecular FormulaC24H23BrN6O2S
Molecular Weight539.46 g/mol
Exact Mass538.08
IUPAC Name3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxamide
SMILESCNC(=O)c1cc2nc(-c3ccccn3)n([C@@H]3CCC[C@H](NC(=O)c4ccc(Br)s4)C3)c2cn1
InChIInChI=1S/C24H23BrN6O2S/c1-26-23(32)18-12-17-19(13-28-18)31(22(30-17)16-7-2-3-10-27-16)15-6-4-5-14(11-15)29-24(33)20-8-9-21(25)34-20/h2-3,7-10,12-15H,4-6,11H2,1H3,(H,26,32)(H,29,33)/t14-,15+/m0/s1
InChIKeyVTACJJHLNHGFJI-LSDHHAIUSA-N
XLogP4.59
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.46
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-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-methyl-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxamide (CID 155574591) is 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-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-methyl-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-methyl-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxamide is CNC(=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-methyl-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxamide?
The InChIKey is VTACJJHLNHGFJI-LSDHHAIUSA-N. The full InChI is InChI=1S/C24H23BrN6O2S/c1-26-23(32)18-12-17-19(13-28-18)31(22(30-17)16-7-2-3-10-27-16)15-6-4-5-14(11-15)29-24(33)20-8-9-21(25)34-20/h2-3,7-10,12-15H,4-6,11H2,1H3,(H,26,32)(H,29,33)/t14-,15+/m0/s1.
What are the key properties of 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxamide?
3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxamide has a molecular weight of 539.46 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 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-methyl-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxamide is sourced from PubChem (CID 155574591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).