(2R)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-6,6-dimethyl-3-oxomorpholin-2-yl]-2-hydroxyacetic acid

C16H16N6O5 — CID 118496219

IUPAC(2R)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-6,6-dimethyl-3-oxomorpholin-2-yl]-2-hydroxyacetic acid
SMILESCC1(C)CN(c2ccn(-c3cnnc(C#N)c3)n2)C(=O)[C@@H]([C@@H](O)C(=O)O)O1
InChIInChI=1S/C16H16N6O5/c1-16(2)8-21(14(24)13(27-16)12(23)15(25)26)11-3-4-22(20-11)10-5-9(6-17)19-18-7-10/h3-5,7,12-13,23H,8H2,1-2H3,(H,25,26)/t12-,13-/m1/s1
InChIKeySGUUHXJNGJKNMV-CHWSQXEVSA-N
MW372.34 g/mol
LogP-0.51
Rot. Bonds4

About (2R)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-6,6-dimethyl-3-oxomorpholin-2-yl]-2-hydroxyacetic acid

(2R)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-6,6-dimethyl-3-oxomorpholin-2-yl]-2-hydroxyacetic acid (PubChem CID 118496219) has the molecular formula C16H16N6O5 and a molecular weight of 372.34 g/mol. Its IUPAC name is (2R)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-6,6-dimethyl-3-oxomorpholin-2-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name(2R)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-6,6-dimethyl-3-oxomorpholin-2-yl]-2-hydroxyacetic acid
PubChem CID118496219
Molecular FormulaC16H16N6O5
Molecular Weight372.34 g/mol
Exact Mass372.12
IUPAC Name(2R)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-6,6-dimethyl-3-oxomorpholin-2-yl]-2-hydroxyacetic acid
SMILESCC1(C)CN(c2ccn(-c3cnnc(C#N)c3)n2)C(=O)[C@@H]([C@@H](O)C(=O)O)O1
InChIInChI=1S/C16H16N6O5/c1-16(2)8-21(14(24)13(27-16)12(23)15(25)26)11-3-4-22(20-11)10-5-9(6-17)19-18-7-10/h3-5,7,12-13,23H,8H2,1-2H3,(H,25,26)/t12-,13-/m1/s1
InChIKeySGUUHXJNGJKNMV-CHWSQXEVSA-N
XLogP-0.51
TPSA154.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-6,6-dimethyl-3-oxomorpholin-2-yl]-2-hydroxyacetic acid?
The IUPAC name of (2R)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-6,6-dimethyl-3-oxomorpholin-2-yl]-2-hydroxyacetic acid (CID 118496219) is (2R)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-6,6-dimethyl-3-oxomorpholin-2-yl]-2-hydroxyacetic acid.
What is the SMILES notation for (2R)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-6,6-dimethyl-3-oxomorpholin-2-yl]-2-hydroxyacetic acid?
The canonical SMILES for (2R)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-6,6-dimethyl-3-oxomorpholin-2-yl]-2-hydroxyacetic acid is CC1(C)CN(c2ccn(-c3cnnc(C#N)c3)n2)C(=O)[C@@H]([C@@H](O)C(=O)O)O1.
What is the InChIKey of (2R)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-6,6-dimethyl-3-oxomorpholin-2-yl]-2-hydroxyacetic acid?
The InChIKey is SGUUHXJNGJKNMV-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H16N6O5/c1-16(2)8-21(14(24)13(27-16)12(23)15(25)26)11-3-4-22(20-11)10-5-9(6-17)19-18-7-10/h3-5,7,12-13,23H,8H2,1-2H3,(H,25,26)/t12-,13-/m1/s1.
What are the key properties of (2R)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-6,6-dimethyl-3-oxomorpholin-2-yl]-2-hydroxyacetic acid?
(2R)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-6,6-dimethyl-3-oxomorpholin-2-yl]-2-hydroxyacetic acid has a molecular weight of 372.34 g/mol, XLogP of -0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-6,6-dimethyl-3-oxomorpholin-2-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 118496219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).