3-[(1R,3S)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-b]pyridine-6-carboxylic acid

C24H23N5O3S — CID 167568551

IUPAC3-[(1R,3S)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-b]pyridine-6-carboxylic acid
SMILESCc1ccc(C(=O)N[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(=O)O)cnc43)C2)s1
InChIInChI=1S/C24H23N5O3S/c1-14-8-9-20(33-14)23(30)27-16-5-4-6-17(12-16)29-21-19(11-15(13-26-21)24(31)32)28-22(29)18-7-2-3-10-25-18/h2-3,7-11,13,16-17H,4-6,12H2,1H3,(H,27,30)(H,31,32)/t16-,17+/m0/s1
InChIKeyQCZNXIOQCAKTHA-DLBZAZTESA-N
MW461.55 g/mol
LogP4.48
Rot. Bonds5

About 3-[(1R,3S)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-b]pyridine-6-carboxylic acid

3-[(1R,3S)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-b]pyridine-6-carboxylic acid (PubChem CID 167568551) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is 3-[(1R,3S)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-[(1R,3S)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-b]pyridine-6-carboxylic acid
PubChem CID167568551
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC Name3-[(1R,3S)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-b]pyridine-6-carboxylic acid
SMILESCc1ccc(C(=O)N[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(=O)O)cnc43)C2)s1
InChIInChI=1S/C24H23N5O3S/c1-14-8-9-20(33-14)23(30)27-16-5-4-6-17(12-16)29-21-19(11-15(13-26-21)24(31)32)28-22(29)18-7-2-3-10-25-18/h2-3,7-11,13,16-17H,4-6,12H2,1H3,(H,27,30)(H,31,32)/t16-,17+/m0/s1
InChIKeyQCZNXIOQCAKTHA-DLBZAZTESA-N
XLogP4.48
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 54.48
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-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-[(1R,3S)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-b]pyridine-6-carboxylic acid (CID 167568551) is 3-[(1R,3S)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-[(1R,3S)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-[(1R,3S)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-b]pyridine-6-carboxylic acid is Cc1ccc(C(=O)N[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(=O)O)cnc43)C2)s1.
What is the InChIKey of 3-[(1R,3S)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-b]pyridine-6-carboxylic acid?
The InChIKey is QCZNXIOQCAKTHA-DLBZAZTESA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-14-8-9-20(33-14)23(30)27-16-5-4-6-17(12-16)29-21-19(11-15(13-26-21)24(31)32)28-22(29)18-7-2-3-10-25-18/h2-3,7-11,13,16-17H,4-6,12H2,1H3,(H,27,30)(H,31,32)/t16-,17+/m0/s1.
What are the key properties of 3-[(1R,3S)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-b]pyridine-6-carboxylic acid?
3-[(1R,3S)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-b]pyridine-6-carboxylic acid has a molecular weight of 461.55 g/mol, XLogP of 4.48, 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-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 167568551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).