6-[(2-methylsulfonyloxy-6-propan-2-yloxypyridine-4-carbonyl)amino]pyridine-3-carboxylic acid

C16H17N3O7S — CID 87419927

IUPAC6-[(2-methylsulfonyloxy-6-propan-2-yloxypyridine-4-carbonyl)amino]pyridine-3-carboxylic acid
SMILESCC(C)Oc1cc(C(=O)Nc2ccc(C(=O)O)cn2)cc(OS(C)(=O)=O)n1
InChIInChI=1S/C16H17N3O7S/c1-9(2)25-13-6-11(7-14(19-13)26-27(3,23)24)15(20)18-12-5-4-10(8-17-12)16(21)22/h4-9H,1-3H3,(H,21,22)(H,17,18,20)
InChIKeySRQAXPZHTLEYFJ-UHFFFAOYSA-N
MW395.39 g/mol
LogP1.55
Rot. Bonds7

About 6-[(2-methylsulfonyloxy-6-propan-2-yloxypyridine-4-carbonyl)amino]pyridine-3-carboxylic acid

6-[(2-methylsulfonyloxy-6-propan-2-yloxypyridine-4-carbonyl)amino]pyridine-3-carboxylic acid (PubChem CID 87419927) has the molecular formula C16H17N3O7S and a molecular weight of 395.39 g/mol. Its IUPAC name is 6-[(2-methylsulfonyloxy-6-propan-2-yloxypyridine-4-carbonyl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2-methylsulfonyloxy-6-propan-2-yloxypyridine-4-carbonyl)amino]pyridine-3-carboxylic acid
PubChem CID87419927
Molecular FormulaC16H17N3O7S
Molecular Weight395.39 g/mol
Exact Mass395.08
IUPAC Name6-[(2-methylsulfonyloxy-6-propan-2-yloxypyridine-4-carbonyl)amino]pyridine-3-carboxylic acid
SMILESCC(C)Oc1cc(C(=O)Nc2ccc(C(=O)O)cn2)cc(OS(C)(=O)=O)n1
InChIInChI=1S/C16H17N3O7S/c1-9(2)25-13-6-11(7-14(19-13)26-27(3,23)24)15(20)18-12-5-4-10(8-17-12)16(21)22/h4-9H,1-3H3,(H,21,22)(H,17,18,20)
InChIKeySRQAXPZHTLEYFJ-UHFFFAOYSA-N
XLogP1.55
TPSA144.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

6-[[2-[(2S)-1-hydroxypropan-2-yl]oxy-6-propan-2-yloxypyridine-4-carbonyl]amino]pyridine-3-carboxylic acid
CID 67765328
6-[(2-pentan-3-yloxy-6-propan-2-yloxypyridine-4-carbonyl)amino]pyridine-3-carboxylic acid
CID 143828094
6-[[2-(4-methoxyphenoxy)-6-propan-2-yloxypyridine-4-carbonyl]amino]pyridine-3-carboxylic acid
CID 67489827
6-[[2-(4-cyclopropylsulfonylphenoxy)-6-propan-2-yloxypyridine-4-carbonyl]amino]pyridine-3-carboxylic acid
CID 67765314
6-[[2,6-di(propan-2-yloxy)pyrimidine-4-carbonyl]amino]pyridine-3-carboxylic acid
CID 71496573
6-[[2-propan-2-yloxy-6-[[4-(trifluoromethyl)phenyl]methoxy]pyridine-4-carbonyl]amino]pyridine-3-carboxylic acid
CID 143828092
6-[(3-methyl-5-propan-2-yloxybenzoyl)amino]pyridine-3-carboxylic acid
CID 142197580
2-(2-methylpropoxy)-6-propan-2-yloxy-N-(5-prop-1-en-2-yl-2-pyridinyl)pyridine-4-carboxamide
CID 143828066
methyl 6-[[2-[(1R)-1-phenylethoxy]-6-propan-2-yloxypyridine-4-carbonyl]amino]pyridine-3-carboxylate
CID 67765270
6-[[2-(4-ethylsulfonylphenoxy)-6-[(2R)-1-methoxypropan-2-yl]oxypyridine-4-carbonyl]amino]pyridine-3-carboxylic acid
CID 67489750
6-(2-methylsulfonylpropanoylamino)pyridine-3-carboxylic acid
CID 113421841
methyl 2-[6-[[2-propan-2-yloxy-6-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]oxy]pyridine-4-carbonyl]amino]-3-pyridinyl]acetate
CID 67765319

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylsulfonyloxy-6-propan-2-yloxypyridine-4-carbonyl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(2-methylsulfonyloxy-6-propan-2-yloxypyridine-4-carbonyl)amino]pyridine-3-carboxylic acid (CID 87419927) is 6-[(2-methylsulfonyloxy-6-propan-2-yloxypyridine-4-carbonyl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(2-methylsulfonyloxy-6-propan-2-yloxypyridine-4-carbonyl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(2-methylsulfonyloxy-6-propan-2-yloxypyridine-4-carbonyl)amino]pyridine-3-carboxylic acid is CC(C)Oc1cc(C(=O)Nc2ccc(C(=O)O)cn2)cc(OS(C)(=O)=O)n1.
What is the InChIKey of 6-[(2-methylsulfonyloxy-6-propan-2-yloxypyridine-4-carbonyl)amino]pyridine-3-carboxylic acid?
The InChIKey is SRQAXPZHTLEYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O7S/c1-9(2)25-13-6-11(7-14(19-13)26-27(3,23)24)15(20)18-12-5-4-10(8-17-12)16(21)22/h4-9H,1-3H3,(H,21,22)(H,17,18,20).
What are the key properties of 6-[(2-methylsulfonyloxy-6-propan-2-yloxypyridine-4-carbonyl)amino]pyridine-3-carboxylic acid?
6-[(2-methylsulfonyloxy-6-propan-2-yloxypyridine-4-carbonyl)amino]pyridine-3-carboxylic acid has a molecular weight of 395.39 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylsulfonyloxy-6-propan-2-yloxypyridine-4-carbonyl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 87419927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).