5-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid

C21H24F3N7O5 — CID 171687942

About 5-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid

5-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171687942) has the molecular formula C21H24F3N7O5 and a molecular weight of 511.46 g/mol. Its IUPAC name is 5-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 171687942
• Molecular Formula: C21H24F3N7O5
• Molecular Weight: 511.46 g/mol
• Exact Mass: 511.18
• IUPAC Name: 5-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1oncc1C(=O)NCc1cc(=O)n2c(n1)CN(Cc1cnn(C)c1)CCC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H23N7O3.C2HF3O2/c1-13-16(9-22-29-13)19(28)20-8-15-6-18(27)26-5-3-4-25(12-17(26)23-15)11-14-7-21-24(2)10-14;3-2(4,5)1(6)7/h6-7,9-10H,3-5,8,11-12H2,1-2H3,(H,20,28);(H,6,7)
• InChIKey: DTDHSRDPLZCUET-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 148.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.46
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 171687942) is 5-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1oncc1C(=O)NCc1cc(=O)n2c(n1)CN(Cc1cnn(C)c1)CCC2.O=C(O)C(F)(F)F.

What is the InChIKey of 5-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is DTDHSRDPLZCUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O3.C2HF3O2/c1-13-16(9-22-29-13)19(28)20-8-15-6-18(27)26-5-3-4-25(12-17(26)23-15)11-14-7-21-24(2)10-14;3-2(4,5)1(6)7/h6-7,9-10H,3-5,8,11-12H2,1-2H3,(H,20,28);(H,6,7).

What are the key properties of 5-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?

5-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 511.46 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171687942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).