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

C25H25F4N5O3 — CID 45480782

IUPACN-[2-(2-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCc1ccccc1F)c1ccc(N2CCN(c3ccncc3)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24FN5O.C2HF3O2/c24-21-4-2-1-3-18(21)7-12-26-23(30)22-6-5-20(17-27-22)29-15-13-28(14-16-29)19-8-10-25-11-9-19;3-2(4,5)1(6)7/h1-6,8-11,17H,7,12-16H2,(H,26,30);(H,6,7)
InChIKeyFLFHHZOAUSPVIU-UHFFFAOYSA-N
MW519.50 g/mol
LogP3.55
Rot. Bonds6

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

N-[2-(2-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 45480782) has the molecular formula C25H25F4N5O3 and a molecular weight of 519.50 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID45480782
Molecular FormulaC25H25F4N5O3
Molecular Weight519.50 g/mol
Exact Mass519.19
IUPAC NameN-[2-(2-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCc1ccccc1F)c1ccc(N2CCN(c3ccncc3)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24FN5O.C2HF3O2/c24-21-4-2-1-3-18(21)7-12-26-23(30)22-6-5-20(17-27-22)29-15-13-28(14-16-29)19-8-10-25-11-9-19;3-2(4,5)1(6)7/h1-6,8-11,17H,7,12-16H2,(H,26,30);(H,6,7)
InChIKeyFLFHHZOAUSPVIU-UHFFFAOYSA-N
XLogP3.55
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(2-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 45480782) is N-[2-(2-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(2-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(2-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCc1ccccc1F)c1ccc(N2CCN(c3ccncc3)CC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(2-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FLFHHZOAUSPVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O.C2HF3O2/c24-21-4-2-1-3-18(21)7-12-26-23(30)22-6-5-20(17-27-22)29-15-13-28(14-16-29)19-8-10-25-11-9-19;3-2(4,5)1(6)7/h1-6,8-11,17H,7,12-16H2,(H,26,30);(H,6,7).
What are the key properties of N-[2-(2-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-(2-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 519.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45480782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).