methyl 3-[[3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carbonyl]amino]benzoate;2,2,2-trifluoroacetic acid

C20H23ClF3N5O5 — CID 87387276

About methyl 3-[[3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carbonyl]amino]benzoate;2,2,2-trifluoroacetic acid

methyl 3-[[3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carbonyl]amino]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 87387276) has the molecular formula C20H23ClF3N5O5 and a molecular weight of 505.88 g/mol. Its IUPAC name is methyl 3-[[3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carbonyl]amino]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl 3-[[3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carbonyl]amino]benzoate;2,2,2-trifluoroacetic acid
• PubChem CID: 87387276
• Molecular Formula: C20H23ClF3N5O5
• Molecular Weight: 505.88 g/mol
• Exact Mass: 505.13
• IUPAC Name: methyl 3-[[3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carbonyl]amino]benzoate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)c1cccc(NC(=O)c2nc(Cl)c(N(C)CC(C)C)nc2N)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H22ClN5O3.C2HF3O2/c1-10(2)9-24(3)16-14(19)22-13(15(20)23-16)17(25)21-12-7-5-6-11(8-12)18(26)27-4;3-2(4,5)1(6)7/h5-8,10H,9H2,1-4H3,(H2,20,23)(H,21,25);(H,6,7)
• InChIKey: IXVXRUIENAAICD-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 147.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.88
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carbonyl]amino]benzoate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl 3-[[3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carbonyl]amino]benzoate;2,2,2-trifluoroacetic acid (CID 87387276) is methyl 3-[[3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carbonyl]amino]benzoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl 3-[[3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carbonyl]amino]benzoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl 3-[[3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carbonyl]amino]benzoate;2,2,2-trifluoroacetic acid is COC(=O)c1cccc(NC(=O)c2nc(Cl)c(N(C)CC(C)C)nc2N)c1.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 3-[[3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carbonyl]amino]benzoate;2,2,2-trifluoroacetic acid?

The InChIKey is IXVXRUIENAAICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O3.C2HF3O2/c1-10(2)9-24(3)16-14(19)22-13(15(20)23-16)17(25)21-12-7-5-6-11(8-12)18(26)27-4;3-2(4,5)1(6)7/h5-8,10H,9H2,1-4H3,(H2,20,23)(H,21,25);(H,6,7).

What are the key properties of methyl 3-[[3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carbonyl]amino]benzoate;2,2,2-trifluoroacetic acid?

methyl 3-[[3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carbonyl]amino]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 505.88 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carbonyl]amino]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87387276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).