(2R)-2-amino-N-[5-fluoro-2-morpholin-4-yl-4-(1H-pyrazol-4-yl)phenyl]-2-(4-fluorophenyl)acetamide;tris(2,2,2-trifluoroacetic acid)

C27H24F11N5O8 — CID 117075422

About (2R)-2-amino-N-[5-fluoro-2-morpholin-4-yl-4-(1H-pyrazol-4-yl)phenyl]-2-(4-fluorophenyl)acetamide;tris(2,2,2-trifluoroacetic acid)

(2R)-2-amino-N-[5-fluoro-2-morpholin-4-yl-4-(1H-pyrazol-4-yl)phenyl]-2-(4-fluorophenyl)acetamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 117075422) has the molecular formula C27H24F11N5O8 and a molecular weight of 755.49 g/mol. Its IUPAC name is (2R)-2-amino-N-[5-fluoro-2-morpholin-4-yl-4-(1H-pyrazol-4-yl)phenyl]-2-(4-fluorophenyl)acetamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2R)-2-amino-N-[5-fluoro-2-morpholin-4-yl-4-(1H-pyrazol-4-yl)phenyl]-2-(4-fluorophenyl)acetamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 117075422
• Molecular Formula: C27H24F11N5O8
• Molecular Weight: 755.49 g/mol
• Exact Mass: 755.14
• IUPAC Name: (2R)-2-amino-N-[5-fluoro-2-morpholin-4-yl-4-(1H-pyrazol-4-yl)phenyl]-2-(4-fluorophenyl)acetamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: N[C@@H](C(=O)Nc1cc(F)c(-c2cn[nH]c2)cc1N1CCOCC1)c1ccc(F)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H21F2N5O2.3C2HF3O2/c22-15-3-1-13(2-4-15)20(24)21(29)27-18-10-17(23)16(14-11-25-26-12-14)9-19(18)28-5-7-30-8-6-28;3*3-2(4,5)1(6)7/h1-4,9-12,20H,5-8,24H2,(H,25,26)(H,27,29);3*(H,6,7)/t20-;;;/m1.../s1
• InChIKey: QXUDPRUITCBLTD-BOPOOPDGSA-N
• XLogP: 4.73
• TPSA: 208.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.49
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[5-fluoro-2-morpholin-4-yl-4-(1H-pyrazol-4-yl)phenyl]-2-(4-fluorophenyl)acetamide;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2R)-2-amino-N-[5-fluoro-2-morpholin-4-yl-4-(1H-pyrazol-4-yl)phenyl]-2-(4-fluorophenyl)acetamide;tris(2,2,2-trifluoroacetic acid) (CID 117075422) is (2R)-2-amino-N-[5-fluoro-2-morpholin-4-yl-4-(1H-pyrazol-4-yl)phenyl]-2-(4-fluorophenyl)acetamide;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2R)-2-amino-N-[5-fluoro-2-morpholin-4-yl-4-(1H-pyrazol-4-yl)phenyl]-2-(4-fluorophenyl)acetamide;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2R)-2-amino-N-[5-fluoro-2-morpholin-4-yl-4-(1H-pyrazol-4-yl)phenyl]-2-(4-fluorophenyl)acetamide;tris(2,2,2-trifluoroacetic acid) is N[C@@H](C(=O)Nc1cc(F)c(-c2cn[nH]c2)cc1N1CCOCC1)c1ccc(F)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2R)-2-amino-N-[5-fluoro-2-morpholin-4-yl-4-(1H-pyrazol-4-yl)phenyl]-2-(4-fluorophenyl)acetamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is QXUDPRUITCBLTD-BOPOOPDGSA-N. The full InChI is InChI=1S/C21H21F2N5O2.3C2HF3O2/c22-15-3-1-13(2-4-15)20(24)21(29)27-18-10-17(23)16(14-11-25-26-12-14)9-19(18)28-5-7-30-8-6-28;3*3-2(4,5)1(6)7/h1-4,9-12,20H,5-8,24H2,(H,25,26)(H,27,29);3*(H,6,7)/t20-;;;/m1.../s1.

What are the key properties of (2R)-2-amino-N-[5-fluoro-2-morpholin-4-yl-4-(1H-pyrazol-4-yl)phenyl]-2-(4-fluorophenyl)acetamide;tris(2,2,2-trifluoroacetic acid)?

(2R)-2-amino-N-[5-fluoro-2-morpholin-4-yl-4-(1H-pyrazol-4-yl)phenyl]-2-(4-fluorophenyl)acetamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 755.49 g/mol, XLogP of 4.73, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[5-fluoro-2-morpholin-4-yl-4-(1H-pyrazol-4-yl)phenyl]-2-(4-fluorophenyl)acetamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117075422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).