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

C24H22ClF4N5O3 — CID 44527595

IUPAC5-chloro-N-[(4-fluorophenyl)methyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccc(F)cc1)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21ClFN5O.C2HF3O2/c23-20-13-17(22(30)27-14-16-1-3-18(24)4-2-16)15-26-21(20)29-11-9-28(10-12-29)19-5-7-25-8-6-19;3-2(4,5)1(6)7/h1-8,13,15H,9-12,14H2,(H,27,30);(H,6,7)
InChIKeyCQUSUULBXJBMKI-UHFFFAOYSA-N
MW539.92 g/mol
LogP4.16
Rot. Bonds5

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

5-chloro-N-[(4-fluorophenyl)methyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527595) has the molecular formula C24H22ClF4N5O3 and a molecular weight of 539.92 g/mol. Its IUPAC name is 5-chloro-N-[(4-fluorophenyl)methyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-chloro-N-[(4-fluorophenyl)methyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527595
Molecular FormulaC24H22ClF4N5O3
Molecular Weight539.92 g/mol
Exact Mass539.13
IUPAC Name5-chloro-N-[(4-fluorophenyl)methyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccc(F)cc1)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21ClFN5O.C2HF3O2/c23-20-13-17(22(30)27-14-16-1-3-18(24)4-2-16)15-26-21(20)29-11-9-28(10-12-29)19-5-7-25-8-6-19;3-2(4,5)1(6)7/h1-8,13,15H,9-12,14H2,(H,27,30);(H,6,7)
InChIKeyCQUSUULBXJBMKI-UHFFFAOYSA-N
XLogP4.16
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.92
LogP ≤ 54.16
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)methyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-chloro-N-[(4-fluorophenyl)methyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44527595) is 5-chloro-N-[(4-fluorophenyl)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-fluorophenyl)methyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-chloro-N-[(4-fluorophenyl)methyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1ccc(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)methyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CQUSUULBXJBMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O.C2HF3O2/c23-20-13-17(22(30)27-14-16-1-3-18(24)4-2-16)15-26-21(20)29-11-9-28(10-12-29)19-5-7-25-8-6-19;3-2(4,5)1(6)7/h1-8,13,15H,9-12,14H2,(H,27,30);(H,6,7).
What are the key properties of 5-chloro-N-[(4-fluorophenyl)methyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
5-chloro-N-[(4-fluorophenyl)methyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 539.92 g/mol, XLogP of 4.16, 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-fluorophenyl)methyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).