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

C30H30F6N6O6 — CID 159916888

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

N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159916888) has the molecular formula C30H30F6N6O6 and a molecular weight of 684.59 g/mol. Its IUPAC name is N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159916888
• Molecular Formula: C30H30F6N6O6
• Molecular Weight: 684.59 g/mol
• Exact Mass: 684.21
• IUPAC Name: N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CCN(CCC(=O)Nc2cccc(-c3cc(-c4ccccc4O)nc(N)c3C#N)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H28N6O2.2C2HF3O2/c1-31-11-13-32(14-12-31)10-9-25(34)29-19-6-4-5-18(15-19)21-16-23(30-26(28)22(21)17-27)20-7-2-3-8-24(20)33;2*3-2(4,5)1(6)7/h2-8,15-16,33H,9-14H2,1H3,(H2,28,30)(H,29,34);2*(H,6,7)
• InChIKey: BXSFSGJSDNPUAH-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 193.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.59
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	5
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]-3-(4-methylpiperazin-1-yl)propanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide;bis(2,2,2-trifluoroacetic acid) (CID 159916888) is N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide;bis(2,2,2-trifluoroacetic acid) is CN1CCN(CCC(=O)Nc2cccc(-c3cc(-c4ccccc4O)nc(N)c3C#N)c2)CC1.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]-3-(4-methylpiperazin-1-yl)propanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is BXSFSGJSDNPUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2.2C2HF3O2/c1-31-11-13-32(14-12-31)10-9-25(34)29-19-6-4-5-18(15-19)21-16-23(30-26(28)22(21)17-27)20-7-2-3-8-24(20)33;2*3-2(4,5)1(6)7/h2-8,15-16,33H,9-14H2,1H3,(H2,28,30)(H,29,34);2*(H,6,7).

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

N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 684.59 g/mol, XLogP of 4.42, 6 rotatable bonds, 5 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]-3-(4-methylpiperazin-1-yl)propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159916888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).