5-chloro-N-[2-(2-methoxyphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C26H27ClF3N5O4 — CID 44527532

About 5-chloro-N-[2-(2-methoxyphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

5-chloro-N-[2-(2-methoxyphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527532) has the molecular formula C26H27ClF3N5O4 and a molecular weight of 565.98 g/mol. Its IUPAC name is 5-chloro-N-[2-(2-methoxyphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-chloro-N-[2-(2-methoxyphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527532
• Molecular Formula: C26H27ClF3N5O4
• Molecular Weight: 565.98 g/mol
• Exact Mass: 565.17
• IUPAC Name: 5-chloro-N-[2-(2-methoxyphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccccc1CCNC(=O)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H26ClN5O2.C2HF3O2/c1-32-22-5-3-2-4-18(22)6-11-27-24(31)19-16-21(25)23(28-17-19)30-14-12-29(13-15-30)20-7-9-26-10-8-20;3-2(4,5)1(6)7/h2-5,7-10,16-17H,6,11-15H2,1H3,(H,27,31);(H,6,7)
• InChIKey: HKVXBEJKTRSCCR-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.98
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(2-methoxyphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-chloro-N-[2-(2-methoxyphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44527532) is 5-chloro-N-[2-(2-methoxyphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-chloro-N-[2-(2-methoxyphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-chloro-N-[2-(2-methoxyphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is COc1ccccc1CCNC(=O)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-chloro-N-[2-(2-methoxyphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is HKVXBEJKTRSCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O2.C2HF3O2/c1-32-22-5-3-2-4-18(22)6-11-27-24(31)19-16-21(25)23(28-17-19)30-14-12-29(13-15-30)20-7-9-26-10-8-20;3-2(4,5)1(6)7/h2-5,7-10,16-17H,6,11-15H2,1H3,(H,27,31);(H,6,7).

What are the key properties of 5-chloro-N-[2-(2-methoxyphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

5-chloro-N-[2-(2-methoxyphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 565.98 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-(2-methoxyphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).