N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-[4-[1-[6-(azetidin-1-yl)pyridazin-4-yl]pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide

C24H24FN9O5 — CID 90319885

About N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-[4-[1-[6-(azetidin-1-yl)pyridazin-4-yl]pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide

N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-[4-[1-[6-(azetidin-1-yl)pyridazin-4-yl]pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide (PubChem CID 90319885) has the molecular formula C24H24FN9O5 and a molecular weight of 537.51 g/mol. Its IUPAC name is N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-[4-[1-[6-(azetidin-1-yl)pyridazin-4-yl]pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-[4-[1-[6-(azetidin-1-yl)pyridazin-4-yl]pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide
• PubChem CID: 90319885
• Molecular Formula: C24H24FN9O5
• Molecular Weight: 537.51 g/mol
• Exact Mass: 537.19
• IUPAC Name: N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-[4-[1-[6-(azetidin-1-yl)pyridazin-4-yl]pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide
• SMILES: CC(O)(C(=O)Nc1cc(F)c2c(N)noc2c1)C1OCCN(c2ccn(-c3cnnc(N4CCC4)c3)n2)C1=O
• InChI: InChI=1S/C24H24FN9O5/c1-24(37,23(36)28-13-9-15(25)19-16(10-13)39-31-21(19)26)20-22(35)33(7-8-38-20)17-3-6-34(30-17)14-11-18(29-27-12-14)32-4-2-5-32/h3,6,9-12,20,37H,2,4-5,7-8H2,1H3,(H2,26,31)(H,28,36)
• InChIKey: ONEXZOSKMSLKRX-UHFFFAOYSA-N
• XLogP: 0.86
• TPSA: 177.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.51
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-[4-[1-[6-(azetidin-1-yl)pyridazin-4-yl]pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide?

The IUPAC name of N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-[4-[1-[6-(azetidin-1-yl)pyridazin-4-yl]pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide (CID 90319885) is N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-[4-[1-[6-(azetidin-1-yl)pyridazin-4-yl]pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide.

What is the SMILES notation for N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-[4-[1-[6-(azetidin-1-yl)pyridazin-4-yl]pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide?

The canonical SMILES for N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-[4-[1-[6-(azetidin-1-yl)pyridazin-4-yl]pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide is CC(O)(C(=O)Nc1cc(F)c2c(N)noc2c1)C1OCCN(c2ccn(-c3cnnc(N4CCC4)c3)n2)C1=O.

What is the InChIKey of N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-[4-[1-[6-(azetidin-1-yl)pyridazin-4-yl]pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide?

The InChIKey is ONEXZOSKMSLKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN9O5/c1-24(37,23(36)28-13-9-15(25)19-16(10-13)39-31-21(19)26)20-22(35)33(7-8-38-20)17-3-6-34(30-17)14-11-18(29-27-12-14)32-4-2-5-32/h3,6,9-12,20,37H,2,4-5,7-8H2,1H3,(H2,26,31)(H,28,36).

What are the key properties of N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-[4-[1-[6-(azetidin-1-yl)pyridazin-4-yl]pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide?

N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-[4-[1-[6-(azetidin-1-yl)pyridazin-4-yl]pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide has a molecular weight of 537.51 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-[4-[1-[6-(azetidin-1-yl)pyridazin-4-yl]pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide is sourced from PubChem (CID 90319885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).