methyl 3-(6-amino-3-pyridinyl)-2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]imidazol-4-yl]propanoate;2,2,2-trifluoroacetic acid

C22H19ClF3N5O5S — CID 67446039

About methyl 3-(6-amino-3-pyridinyl)-2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]imidazol-4-yl]propanoate;2,2,2-trifluoroacetic acid

methyl 3-(6-amino-3-pyridinyl)-2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]imidazol-4-yl]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 67446039) has the molecular formula C22H19ClF3N5O5S and a molecular weight of 557.94 g/mol. Its IUPAC name is methyl 3-(6-amino-3-pyridinyl)-2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]imidazol-4-yl]propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl 3-(6-amino-3-pyridinyl)-2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]imidazol-4-yl]propanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 67446039
• Molecular Formula: C22H19ClF3N5O5S
• Molecular Weight: 557.94 g/mol
• Exact Mass: 557.07
• IUPAC Name: methyl 3-(6-amino-3-pyridinyl)-2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]imidazol-4-yl]propanoate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)C(Cc1ccc(N)nc1)c1cn(Cc2cc(-c3ccc(Cl)s3)on2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H18ClN5O3S.C2HF3O2/c1-28-20(27)14(6-12-2-5-19(22)23-8-12)15-10-26(11-24-15)9-13-7-16(29-25-13)17-3-4-18(21)30-17;3-2(4,5)1(6)7/h2-5,7-8,10-11,14H,6,9H2,1H3,(H2,22,23);(H,6,7)
• InChIKey: JMTDLSCKGGAUNM-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 146.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.94
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-amino-3-pyridinyl)-2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]imidazol-4-yl]propanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl 3-(6-amino-3-pyridinyl)-2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]imidazol-4-yl]propanoate;2,2,2-trifluoroacetic acid (CID 67446039) is methyl 3-(6-amino-3-pyridinyl)-2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]imidazol-4-yl]propanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl 3-(6-amino-3-pyridinyl)-2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]imidazol-4-yl]propanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl 3-(6-amino-3-pyridinyl)-2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]imidazol-4-yl]propanoate;2,2,2-trifluoroacetic acid is COC(=O)C(Cc1ccc(N)nc1)c1cn(Cc2cc(-c3ccc(Cl)s3)on2)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 3-(6-amino-3-pyridinyl)-2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]imidazol-4-yl]propanoate;2,2,2-trifluoroacetic acid?

The InChIKey is JMTDLSCKGGAUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3S.C2HF3O2/c1-28-20(27)14(6-12-2-5-19(22)23-8-12)15-10-26(11-24-15)9-13-7-16(29-25-13)17-3-4-18(21)30-17;3-2(4,5)1(6)7/h2-5,7-8,10-11,14H,6,9H2,1H3,(H2,22,23);(H,6,7).

What are the key properties of methyl 3-(6-amino-3-pyridinyl)-2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]imidazol-4-yl]propanoate;2,2,2-trifluoroacetic acid?

methyl 3-(6-amino-3-pyridinyl)-2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]imidazol-4-yl]propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 557.94 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(6-amino-3-pyridinyl)-2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]imidazol-4-yl]propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67446039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).