N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide

C23H21F2N7O6 — CID 144677560

About N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide

N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide (PubChem CID 144677560) has the molecular formula C23H21F2N7O6 and a molecular weight of 529.46 g/mol. Its IUPAC name is N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
• PubChem CID: 144677560
• Molecular Formula: C23H21F2N7O6
• Molecular Weight: 529.46 g/mol
• Exact Mass: 529.15
• IUPAC Name: N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
• SMILES: Cc1cc(N2CCOC(C(O)C(=O)Nc3ccc4c(N)noc4c3)C2=O)nn1-c1ccc(=O)n(C(F)F)c1
• InChI: InChI=1S/C23H21F2N7O6/c1-11-8-16(28-32(11)13-3-5-17(33)31(10-13)23(24)25)30-6-7-37-19(22(30)36)18(34)21(35)27-12-2-4-14-15(9-12)38-29-20(14)26/h2-5,8-10,18-19,23,34H,6-7H2,1H3,(H2,26,29)(H,27,35)
• InChIKey: XMYTXOTUAQNDIG-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 170.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.46
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide?

The IUPAC name of N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide (CID 144677560) is N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide.

What is the SMILES notation for N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide?

The canonical SMILES for N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide is Cc1cc(N2CCOC(C(O)C(=O)Nc3ccc4c(N)noc4c3)C2=O)nn1-c1ccc(=O)n(C(F)F)c1.

What is the InChIKey of N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide?

The InChIKey is XMYTXOTUAQNDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N7O6/c1-11-8-16(28-32(11)13-3-5-17(33)31(10-13)23(24)25)30-6-7-37-19(22(30)36)18(34)21(35)27-12-2-4-14-15(9-12)38-29-20(14)26/h2-5,8-10,18-19,23,34H,6-7H2,1H3,(H2,26,29)(H,27,35).

What are the key properties of N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide?

N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide has a molecular weight of 529.46 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide is sourced from PubChem (CID 144677560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).