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

C24H23ClF3N5O3 — CID 44527548

IUPAC5-chloro-N-(4-methylphenyl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)c2cnc(N3CCN(c4ccncc4)CC3)c(Cl)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22ClN5O.C2HF3O2/c1-16-2-4-18(5-3-16)26-22(29)17-14-20(23)21(25-15-17)28-12-10-27(11-13-28)19-6-8-24-9-7-19;3-2(4,5)1(6)7/h2-9,14-15H,10-13H2,1H3,(H,26,29);(H,6,7)
InChIKeyARXRPXHNNZJSDA-UHFFFAOYSA-N
MW521.93 g/mol
LogP4.65
Rot. Bonds4

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

5-chloro-N-(4-methylphenyl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527548) has the molecular formula C24H23ClF3N5O3 and a molecular weight of 521.93 g/mol. Its IUPAC name is 5-chloro-N-(4-methylphenyl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-chloro-N-(4-methylphenyl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527548
Molecular FormulaC24H23ClF3N5O3
Molecular Weight521.93 g/mol
Exact Mass521.14
IUPAC Name5-chloro-N-(4-methylphenyl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)c2cnc(N3CCN(c4ccncc4)CC3)c(Cl)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22ClN5O.C2HF3O2/c1-16-2-4-18(5-3-16)26-22(29)17-14-20(23)21(25-15-17)28-12-10-27(11-13-28)19-6-8-24-9-7-19;3-2(4,5)1(6)7/h2-9,14-15H,10-13H2,1H3,(H,26,29);(H,6,7)
InChIKeyARXRPXHNNZJSDA-UHFFFAOYSA-N
XLogP4.65
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.93
LogP ≤ 54.65
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-methylphenyl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-chloro-N-(4-methylphenyl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44527548) is 5-chloro-N-(4-methylphenyl)-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-methylphenyl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-chloro-N-(4-methylphenyl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(NC(=O)c2cnc(N3CCN(c4ccncc4)CC3)c(Cl)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-chloro-N-(4-methylphenyl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ARXRPXHNNZJSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O.C2HF3O2/c1-16-2-4-18(5-3-16)26-22(29)17-14-20(23)21(25-15-17)28-12-10-27(11-13-28)19-6-8-24-9-7-19;3-2(4,5)1(6)7/h2-9,14-15H,10-13H2,1H3,(H,26,29);(H,6,7).
What are the key properties of 5-chloro-N-(4-methylphenyl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
5-chloro-N-(4-methylphenyl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 521.93 g/mol, XLogP of 4.65, 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-methylphenyl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).