4-[3-cyano-1-(4-methylsulfonylphenyl)-6-oxopyridazin-4-yl]oxy-2-propan-2-ylpiperidine-1-carboxylic acid

C21H24N4O6S — CID 71111423

IUPAC4-[3-cyano-1-(4-methylsulfonylphenyl)-6-oxopyridazin-4-yl]oxy-2-propan-2-ylpiperidine-1-carboxylic acid
SMILESCC(C)C1CC(Oc2cc(=O)n(-c3ccc(S(C)(=O)=O)cc3)nc2C#N)CCN1C(=O)O
InChIInChI=1S/C21H24N4O6S/c1-13(2)18-10-15(8-9-24(18)21(27)28)31-19-11-20(26)25(23-17(19)12-22)14-4-6-16(7-5-14)32(3,29)30/h4-7,11,13,15,18H,8-10H2,1-3H3,(H,27,28)
InChIKeyUNCNSUFDVXCQPO-UHFFFAOYSA-N
MW460.51 g/mol
LogP2.05
Rot. Bonds5

About 4-[3-cyano-1-(4-methylsulfonylphenyl)-6-oxopyridazin-4-yl]oxy-2-propan-2-ylpiperidine-1-carboxylic acid

4-[3-cyano-1-(4-methylsulfonylphenyl)-6-oxopyridazin-4-yl]oxy-2-propan-2-ylpiperidine-1-carboxylic acid (PubChem CID 71111423) has the molecular formula C21H24N4O6S and a molecular weight of 460.51 g/mol. Its IUPAC name is 4-[3-cyano-1-(4-methylsulfonylphenyl)-6-oxopyridazin-4-yl]oxy-2-propan-2-ylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-cyano-1-(4-methylsulfonylphenyl)-6-oxopyridazin-4-yl]oxy-2-propan-2-ylpiperidine-1-carboxylic acid
PubChem CID71111423
Molecular FormulaC21H24N4O6S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC Name4-[3-cyano-1-(4-methylsulfonylphenyl)-6-oxopyridazin-4-yl]oxy-2-propan-2-ylpiperidine-1-carboxylic acid
SMILESCC(C)C1CC(Oc2cc(=O)n(-c3ccc(S(C)(=O)=O)cc3)nc2C#N)CCN1C(=O)O
InChIInChI=1S/C21H24N4O6S/c1-13(2)18-10-15(8-9-24(18)21(27)28)31-19-11-20(26)25(23-17(19)12-22)14-4-6-16(7-5-14)32(3,29)30/h4-7,11,13,15,18H,8-10H2,1-3H3,(H,27,28)
InChIKeyUNCNSUFDVXCQPO-UHFFFAOYSA-N
XLogP2.05
TPSA142.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-1-(4-methylsulfonylphenyl)-6-oxopyridazin-4-yl]oxy-2-propan-2-ylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[3-cyano-1-(4-methylsulfonylphenyl)-6-oxopyridazin-4-yl]oxy-2-propan-2-ylpiperidine-1-carboxylic acid (CID 71111423) is 4-[3-cyano-1-(4-methylsulfonylphenyl)-6-oxopyridazin-4-yl]oxy-2-propan-2-ylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-cyano-1-(4-methylsulfonylphenyl)-6-oxopyridazin-4-yl]oxy-2-propan-2-ylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-cyano-1-(4-methylsulfonylphenyl)-6-oxopyridazin-4-yl]oxy-2-propan-2-ylpiperidine-1-carboxylic acid is CC(C)C1CC(Oc2cc(=O)n(-c3ccc(S(C)(=O)=O)cc3)nc2C#N)CCN1C(=O)O.
What is the InChIKey of 4-[3-cyano-1-(4-methylsulfonylphenyl)-6-oxopyridazin-4-yl]oxy-2-propan-2-ylpiperidine-1-carboxylic acid?
The InChIKey is UNCNSUFDVXCQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6S/c1-13(2)18-10-15(8-9-24(18)21(27)28)31-19-11-20(26)25(23-17(19)12-22)14-4-6-16(7-5-14)32(3,29)30/h4-7,11,13,15,18H,8-10H2,1-3H3,(H,27,28).
What are the key properties of 4-[3-cyano-1-(4-methylsulfonylphenyl)-6-oxopyridazin-4-yl]oxy-2-propan-2-ylpiperidine-1-carboxylic acid?
4-[3-cyano-1-(4-methylsulfonylphenyl)-6-oxopyridazin-4-yl]oxy-2-propan-2-ylpiperidine-1-carboxylic acid has a molecular weight of 460.51 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-1-(4-methylsulfonylphenyl)-6-oxopyridazin-4-yl]oxy-2-propan-2-ylpiperidine-1-carboxylic acid is sourced from PubChem (CID 71111423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).