N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide

C23H21N9O5 — CID 90328561

About N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide

N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide (PubChem CID 90328561) has the molecular formula C23H21N9O5 and a molecular weight of 503.48 g/mol. Its IUPAC name is N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide
• PubChem CID: 90328561
• Molecular Formula: C23H21N9O5
• Molecular Weight: 503.48 g/mol
• Exact Mass: 503.17
• IUPAC Name: N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide
• SMILES: Cc1cc(N2CCO[C@H](C(C)(O)C(=O)Nc3ccc4c(N)noc4c3)C2=O)nn1-c1cnnc(C#N)c1
• InChI: InChI=1S/C23H21N9O5/c1-12-7-18(29-32(12)15-8-14(10-24)28-26-11-15)31-5-6-36-19(21(31)33)23(2,35)22(34)27-13-3-4-16-17(9-13)37-30-20(16)25/h3-4,7-9,11,19,35H,5-6H2,1-2H3,(H2,25,30)(H,27,34)/t19-,23?/m0/s1
• InChIKey: VDYBNGMECUEEAQ-HSTJUUNISA-N
• XLogP: 0.69
• TPSA: 198.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.48
LogP ≤ 5	0.69
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)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide?

The IUPAC name of N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide (CID 90328561) is N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide.

What is the SMILES notation for N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide?

The canonical SMILES for N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide is Cc1cc(N2CCO[C@H](C(C)(O)C(=O)Nc3ccc4c(N)noc4c3)C2=O)nn1-c1cnnc(C#N)c1.

What is the InChIKey of N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide?

The InChIKey is VDYBNGMECUEEAQ-HSTJUUNISA-N. The full InChI is InChI=1S/C23H21N9O5/c1-12-7-18(29-32(12)15-8-14(10-24)28-26-11-15)31-5-6-36-19(21(31)33)23(2,35)22(34)27-13-3-4-16-17(9-13)37-30-20(16)25/h3-4,7-9,11,19,35H,5-6H2,1-2H3,(H2,25,30)(H,27,34)/t19-,23?/m0/s1.

What are the key properties of N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide?

N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide has a molecular weight of 503.48 g/mol, XLogP of 0.69, 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)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide is sourced from PubChem (CID 90328561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).