N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-2-piperazin-1-ylacetamide;bis(2,2,2-trifluoroacetic acid)

C28H26F6N6O6 — CID 162332036

About N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-2-piperazin-1-ylacetamide;bis(2,2,2-trifluoroacetic acid)

N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-2-piperazin-1-ylacetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 162332036) has the molecular formula C28H26F6N6O6 and a molecular weight of 656.54 g/mol. Its IUPAC name is N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-2-piperazin-1-ylacetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-2-piperazin-1-ylacetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 162332036
• Molecular Formula: C28H26F6N6O6
• Molecular Weight: 656.54 g/mol
• Exact Mass: 656.18
• IUPAC Name: N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-2-piperazin-1-ylacetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: N#Cc1c(-c2cccc(NC(=O)CN3CCNCC3)c2)cc(-c2ccccc2O)nc1N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H24N6O2.2C2HF3O2/c25-14-20-19(13-21(29-24(20)26)18-6-1-2-7-22(18)31)16-4-3-5-17(12-16)28-23(32)15-30-10-8-27-9-11-30;2*3-2(4,5)1(6)7/h1-7,12-13,27,31H,8-11,15H2,(H2,26,29)(H,28,32);2*(H,6,7)
• InChIKey: FFAGQXNQSLTHBG-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 201.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.54
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-2-piperazin-1-ylacetamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-2-piperazin-1-ylacetamide;bis(2,2,2-trifluoroacetic acid) (CID 162332036) is N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-2-piperazin-1-ylacetamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-2-piperazin-1-ylacetamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-2-piperazin-1-ylacetamide;bis(2,2,2-trifluoroacetic acid) is N#Cc1c(-c2cccc(NC(=O)CN3CCNCC3)c2)cc(-c2ccccc2O)nc1N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-2-piperazin-1-ylacetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FFAGQXNQSLTHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2.2C2HF3O2/c25-14-20-19(13-21(29-24(20)26)18-6-1-2-7-22(18)31)16-4-3-5-17(12-16)28-23(32)15-30-10-8-27-9-11-30;2*3-2(4,5)1(6)7/h1-7,12-13,27,31H,8-11,15H2,(H2,26,29)(H,28,32);2*(H,6,7).

What are the key properties of N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-2-piperazin-1-ylacetamide;bis(2,2,2-trifluoroacetic acid)?

N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-2-piperazin-1-ylacetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 656.54 g/mol, XLogP of 3.69, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-2-piperazin-1-ylacetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162332036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).