N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]morpholin-2-yl]acetamide

C23H20F3N7O5 — CID 140697761

About N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]morpholin-2-yl]acetamide

N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]morpholin-2-yl]acetamide (PubChem CID 140697761) has the molecular formula C23H20F3N7O5 and a molecular weight of 531.45 g/mol. Its IUPAC name is N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]morpholin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]morpholin-2-yl]acetamide
• PubChem CID: 140697761
• Molecular Formula: C23H20F3N7O5
• Molecular Weight: 531.45 g/mol
• Exact Mass: 531.15
• IUPAC Name: N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]morpholin-2-yl]acetamide
• SMILES: C[C@]1(C(O)C(=O)Nc2ccc3c(N)noc3c2)OCCN(c2ccn(-c3cncc(C(F)(F)F)c3)n2)C1=O
• InChI: InChI=1S/C23H20F3N7O5/c1-22(18(34)20(35)29-13-2-3-15-16(9-13)38-31-19(15)27)21(36)32(6-7-37-22)17-4-5-33(30-17)14-8-12(10-28-11-14)23(24,25)26/h2-5,8-11,18,34H,6-7H2,1H3,(H2,27,31)(H,29,35)/t18?,22-/m1/s1
• InChIKey: CAUCYSDXEAEHRU-LMNIDFBRSA-N
• XLogP: 2.13
• TPSA: 161.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.45
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]morpholin-2-yl]acetamide?

The IUPAC name of N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]morpholin-2-yl]acetamide (CID 140697761) is N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]morpholin-2-yl]acetamide.

What is the SMILES notation for N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]morpholin-2-yl]acetamide?

The canonical SMILES for N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]morpholin-2-yl]acetamide is C[C@]1(C(O)C(=O)Nc2ccc3c(N)noc3c2)OCCN(c2ccn(-c3cncc(C(F)(F)F)c3)n2)C1=O.

What is the InChIKey of N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]morpholin-2-yl]acetamide?

The InChIKey is CAUCYSDXEAEHRU-LMNIDFBRSA-N. The full InChI is InChI=1S/C23H20F3N7O5/c1-22(18(34)20(35)29-13-2-3-15-16(9-13)38-31-19(15)27)21(36)32(6-7-37-22)17-4-5-33(30-17)14-8-12(10-28-11-14)23(24,25)26/h2-5,8-11,18,34H,6-7H2,1H3,(H2,27,31)(H,29,35)/t18?,22-/m1/s1.

What are the key properties of N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]morpholin-2-yl]acetamide?

N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]morpholin-2-yl]acetamide has a molecular weight of 531.45 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]morpholin-2-yl]acetamide is sourced from PubChem (CID 140697761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).