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

C25H25ClF3N5O3 — CID 44527593

IUPAC5-chloro-N-[(4-methylphenyl)methyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CNC(=O)c2cnc(N3CCN(c4ccncc4)CC3)c(Cl)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24ClN5O.C2HF3O2/c1-17-2-4-18(5-3-17)15-27-23(30)19-14-21(24)22(26-16-19)29-12-10-28(11-13-29)20-6-8-25-9-7-20;3-2(4,5)1(6)7/h2-9,14,16H,10-13,15H2,1H3,(H,27,30);(H,6,7)
InChIKeyWYAWIGAIDGYIJD-UHFFFAOYSA-N
MW535.95 g/mol
LogP4.33
Rot. Bonds5

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

5-chloro-N-[(4-methylphenyl)methyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527593) has the molecular formula C25H25ClF3N5O3 and a molecular weight of 535.95 g/mol. Its IUPAC name is 5-chloro-N-[(4-methylphenyl)methyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-chloro-N-[(4-methylphenyl)methyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527593
Molecular FormulaC25H25ClF3N5O3
Molecular Weight535.95 g/mol
Exact Mass535.16
IUPAC Name5-chloro-N-[(4-methylphenyl)methyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CNC(=O)c2cnc(N3CCN(c4ccncc4)CC3)c(Cl)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24ClN5O.C2HF3O2/c1-17-2-4-18(5-3-17)15-27-23(30)19-14-21(24)22(26-16-19)29-12-10-28(11-13-29)20-6-8-25-9-7-20;3-2(4,5)1(6)7/h2-9,14,16H,10-13,15H2,1H3,(H,27,30);(H,6,7)
InChIKeyWYAWIGAIDGYIJD-UHFFFAOYSA-N
XLogP4.33
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.95
LogP ≤ 54.33
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)methyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-chloro-N-[(4-methylphenyl)methyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44527593) is 5-chloro-N-[(4-methylphenyl)methyl]-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)methyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-chloro-N-[(4-methylphenyl)methyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(CNC(=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)methyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WYAWIGAIDGYIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O.C2HF3O2/c1-17-2-4-18(5-3-17)15-27-23(30)19-14-21(24)22(26-16-19)29-12-10-28(11-13-29)20-6-8-25-9-7-20;3-2(4,5)1(6)7/h2-9,14,16H,10-13,15H2,1H3,(H,27,30);(H,6,7).
What are the key properties of 5-chloro-N-[(4-methylphenyl)methyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
5-chloro-N-[(4-methylphenyl)methyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 535.95 g/mol, XLogP of 4.33, 5 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)methyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).