4-[(E)-2-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]ethenyl]-N,N-diethylbenzamide;2,2,2-trifluoroacetic acid

C29H31F3N6O3 — CID 68715617

About 4-[(E)-2-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]ethenyl]-N,N-diethylbenzamide;2,2,2-trifluoroacetic acid

4-[(E)-2-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]ethenyl]-N,N-diethylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 68715617) has the molecular formula C29H31F3N6O3 and a molecular weight of 568.60 g/mol. Its IUPAC name is 4-[(E)-2-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]ethenyl]-N,N-diethylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[(E)-2-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]ethenyl]-N,N-diethylbenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68715617
• Molecular Formula: C29H31F3N6O3
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.24
• IUPAC Name: 4-[(E)-2-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]ethenyl]-N,N-diethylbenzamide;2,2,2-trifluoroacetic acid
• SMILES: CCN(CC)C(=O)c1ccc(/C=C/c2cc(-c3cc(C#N)c(N4CCNCC4)[nH]3)ccn2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H30N6O.C2HF3O2/c1-3-32(4-2)27(34)21-8-5-20(6-9-21)7-10-24-17-22(11-12-30-24)25-18-23(19-28)26(31-25)33-15-13-29-14-16-33;3-2(4,5)1(6)7/h5-12,17-18,29,31H,3-4,13-16H2,1-2H3;(H,6,7)/b10-7+
• InChIKey: ZXKHVCHBDYKADZ-HCUGZAAXSA-N
• XLogP: 4.64
• TPSA: 125.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]ethenyl]-N,N-diethylbenzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[(E)-2-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]ethenyl]-N,N-diethylbenzamide;2,2,2-trifluoroacetic acid (CID 68715617) is 4-[(E)-2-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]ethenyl]-N,N-diethylbenzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[(E)-2-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]ethenyl]-N,N-diethylbenzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[(E)-2-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]ethenyl]-N,N-diethylbenzamide;2,2,2-trifluoroacetic acid is CCN(CC)C(=O)c1ccc(/C=C/c2cc(-c3cc(C#N)c(N4CCNCC4)[nH]3)ccn2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[(E)-2-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]ethenyl]-N,N-diethylbenzamide;2,2,2-trifluoroacetic acid?

The InChIKey is ZXKHVCHBDYKADZ-HCUGZAAXSA-N. The full InChI is InChI=1S/C27H30N6O.C2HF3O2/c1-3-32(4-2)27(34)21-8-5-20(6-9-21)7-10-24-17-22(11-12-30-24)25-18-23(19-28)26(31-25)33-15-13-29-14-16-33;3-2(4,5)1(6)7/h5-12,17-18,29,31H,3-4,13-16H2,1-2H3;(H,6,7)/b10-7+;.

What are the key properties of 4-[(E)-2-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]ethenyl]-N,N-diethylbenzamide;2,2,2-trifluoroacetic acid?

4-[(E)-2-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]ethenyl]-N,N-diethylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 568.60 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]ethenyl]-N,N-diethylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68715617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).