N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-2-methyl-3-oxomorpholin-2-yl]-2-hydroxyacetamide

C22H19N9O5 — CID 140697689

About N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-2-methyl-3-oxomorpholin-2-yl]-2-hydroxyacetamide

N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-2-methyl-3-oxomorpholin-2-yl]-2-hydroxyacetamide (PubChem CID 140697689) has the molecular formula C22H19N9O5 and a molecular weight of 489.45 g/mol. Its IUPAC name is N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-2-methyl-3-oxomorpholin-2-yl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-2-methyl-3-oxomorpholin-2-yl]-2-hydroxyacetamide
• PubChem CID: 140697689
• Molecular Formula: C22H19N9O5
• Molecular Weight: 489.45 g/mol
• Exact Mass: 489.15
• IUPAC Name: N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-2-methyl-3-oxomorpholin-2-yl]-2-hydroxyacetamide
• SMILES: C[C@]1(C(O)C(=O)Nc2ccc3c(N)noc3c2)OCCN(c2ccn(-c3cnnc(C#N)c3)n2)C1=O
• InChI: InChI=1S/C22H19N9O5/c1-22(18(32)20(33)26-12-2-3-15-16(9-12)36-29-19(15)24)21(34)30(6-7-35-22)17-4-5-31(28-17)14-8-13(10-23)27-25-11-14/h2-5,8-9,11,18,32H,6-7H2,1H3,(H2,24,29)(H,26,33)/t18?,22-/m1/s1
• InChIKey: DYQFKFPLILCBGB-LMNIDFBRSA-N
• XLogP: 0.38
• TPSA: 198.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.45
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-2-methyl-3-oxomorpholin-2-yl]-2-hydroxyacetamide?

The IUPAC name of N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-2-methyl-3-oxomorpholin-2-yl]-2-hydroxyacetamide (CID 140697689) is N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-2-methyl-3-oxomorpholin-2-yl]-2-hydroxyacetamide.

What is the SMILES notation for N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-2-methyl-3-oxomorpholin-2-yl]-2-hydroxyacetamide?

The canonical SMILES for N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-2-methyl-3-oxomorpholin-2-yl]-2-hydroxyacetamide is C[C@]1(C(O)C(=O)Nc2ccc3c(N)noc3c2)OCCN(c2ccn(-c3cnnc(C#N)c3)n2)C1=O.

What is the InChIKey of N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-2-methyl-3-oxomorpholin-2-yl]-2-hydroxyacetamide?

The InChIKey is DYQFKFPLILCBGB-LMNIDFBRSA-N. The full InChI is InChI=1S/C22H19N9O5/c1-22(18(32)20(33)26-12-2-3-15-16(9-12)36-29-19(15)24)21(34)30(6-7-35-22)17-4-5-31(28-17)14-8-13(10-23)27-25-11-14/h2-5,8-9,11,18,32H,6-7H2,1H3,(H2,24,29)(H,26,33)/t18?,22-/m1/s1.

What are the key properties of N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-2-methyl-3-oxomorpholin-2-yl]-2-hydroxyacetamide?

N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-2-methyl-3-oxomorpholin-2-yl]-2-hydroxyacetamide has a molecular weight of 489.45 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-2-methyl-3-oxomorpholin-2-yl]-2-hydroxyacetamide is sourced from PubChem (CID 140697689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).