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

C23H20ClF4N5O3 — CID 44527540

IUPAC5-chloro-N-(4-fluorophenyl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(F)cc1)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19ClFN5O.C2HF3O2/c22-19-13-15(21(29)26-17-3-1-16(23)2-4-17)14-25-20(19)28-11-9-27(10-12-28)18-5-7-24-8-6-18;3-2(4,5)1(6)7/h1-8,13-14H,9-12H2,(H,26,29);(H,6,7)
InChIKeyNSSSDIHQCPVIGN-UHFFFAOYSA-N
MW525.89 g/mol
LogP4.48
Rot. Bonds4

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

5-chloro-N-(4-fluorophenyl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527540) has the molecular formula C23H20ClF4N5O3 and a molecular weight of 525.89 g/mol. Its IUPAC name is 5-chloro-N-(4-fluorophenyl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-chloro-N-(4-fluorophenyl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527540
Molecular FormulaC23H20ClF4N5O3
Molecular Weight525.89 g/mol
Exact Mass525.12
IUPAC Name5-chloro-N-(4-fluorophenyl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(F)cc1)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19ClFN5O.C2HF3O2/c22-19-13-15(21(29)26-17-3-1-16(23)2-4-17)14-25-20(19)28-11-9-27(10-12-28)18-5-7-24-8-6-18;3-2(4,5)1(6)7/h1-8,13-14H,9-12H2,(H,26,29);(H,6,7)
InChIKeyNSSSDIHQCPVIGN-UHFFFAOYSA-N
XLogP4.48
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.89
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-fluorophenyl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-chloro-N-(4-fluorophenyl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44527540) is 5-chloro-N-(4-fluorophenyl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-chloro-N-(4-fluorophenyl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-chloro-N-(4-fluorophenyl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(F)cc1)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-chloro-N-(4-fluorophenyl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NSSSDIHQCPVIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O.C2HF3O2/c22-19-13-15(21(29)26-17-3-1-16(23)2-4-17)14-25-20(19)28-11-9-27(10-12-28)18-5-7-24-8-6-18;3-2(4,5)1(6)7/h1-8,13-14H,9-12H2,(H,26,29);(H,6,7).
What are the key properties of 5-chloro-N-(4-fluorophenyl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
5-chloro-N-(4-fluorophenyl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 525.89 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-fluorophenyl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).