6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide

C21H20F4N6O2 — CID 155586945

IUPAC6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3ccc4nc(C(F)(F)F)c(=O)[nH]c4c3)CC2)c(F)n1
InChIInChI=1S/C21H20F4N6O2/c1-26-19(32)14-4-5-16(18(22)28-14)31-8-6-30(7-9-31)11-12-2-3-13-15(10-12)29-20(33)17(27-13)21(23,24)25/h2-5,10H,6-9,11H2,1H3,(H,26,32)(H,29,33)
InChIKeyCVXHZGQJAJHFKW-UHFFFAOYSA-N
MW464.42 g/mol
LogP2.16
Rot. Bonds4

About 6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide

6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 155586945) has the molecular formula C21H20F4N6O2 and a molecular weight of 464.42 g/mol. Its IUPAC name is 6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
PubChem CID155586945
Molecular FormulaC21H20F4N6O2
Molecular Weight464.42 g/mol
Exact Mass464.16
IUPAC Name6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3ccc4nc(C(F)(F)F)c(=O)[nH]c4c3)CC2)c(F)n1
InChIInChI=1S/C21H20F4N6O2/c1-26-19(32)14-4-5-16(18(22)28-14)31-8-6-30(7-9-31)11-12-2-3-13-15(10-12)29-20(33)17(27-13)21(23,24)25/h2-5,10H,6-9,11H2,1H3,(H,26,32)(H,29,33)
InChIKeyCVXHZGQJAJHFKW-UHFFFAOYSA-N
XLogP2.16
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of 6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide (CID 155586945) is 6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(Cc3ccc4nc(C(F)(F)F)c(=O)[nH]c4c3)CC2)c(F)n1.
What is the InChIKey of 6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is CVXHZGQJAJHFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N6O2/c1-26-19(32)14-4-5-16(18(22)28-14)31-8-6-30(7-9-31)11-12-2-3-13-15(10-12)29-20(33)17(27-13)21(23,24)25/h2-5,10H,6-9,11H2,1H3,(H,26,32)(H,29,33).
What are the key properties of 6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide?
6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 464.42 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 155586945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).