N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;tris(2,2,2-trifluoroacetic acid)

C30H27F9N6O8S — CID 155548755

About N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;tris(2,2,2-trifluoroacetic acid)

N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155548755) has the molecular formula C30H27F9N6O8S and a molecular weight of 802.63 g/mol. Its IUPAC name is N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155548755
• Molecular Formula: C30H27F9N6O8S
• Molecular Weight: 802.63 g/mol
• Exact Mass: 802.15
• IUPAC Name: N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: Nc1ccc(NCCNC(=O)c2ccc(COc3ccccc3-c3csc(N)n3)cc2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H24N6O2S.3C2HF3O2/c25-18-9-10-22(29-13-18)27-11-12-28-23(31)17-7-5-16(6-8-17)14-32-21-4-2-1-3-19(21)20-15-33-24(26)30-20;3*3-2(4,5)1(6)7/h1-10,13,15H,11-12,14,25H2,(H2,26,30)(H,27,29)(H,28,31);3*(H,6,7)
• InChIKey: XRQXNDKHADEADI-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 240.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	802.63
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;tris(2,2,2-trifluoroacetic acid) (CID 155548755) is N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;tris(2,2,2-trifluoroacetic acid) is Nc1ccc(NCCNC(=O)c2ccc(COc3ccccc3-c3csc(N)n3)cc2)nc1.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 N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is XRQXNDKHADEADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S.3C2HF3O2/c25-18-9-10-22(29-13-18)27-11-12-28-23(31)17-7-5-16(6-8-17)14-32-21-4-2-1-3-19(21)20-15-33-24(26)30-20;3*3-2(4,5)1(6)7/h1-10,13,15H,11-12,14,25H2,(H2,26,30)(H,27,29)(H,28,31);3*(H,6,7).

What are the key properties of N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;tris(2,2,2-trifluoroacetic acid)?

N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 802.63 g/mol, XLogP of 5.69, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155548755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).