6-fluoro-5-[4-[(8-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

C21H22F2N6O2 — CID 169110545

IUPAC6-fluoro-5-[4-[(8-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3cc(F)c4nc(C)c(=O)[nH]c4c3)CC2)c(F)n1
InChIInChI=1S/C21H22F2N6O2/c1-12-20(30)27-16-10-13(9-14(22)18(16)25-12)11-28-5-7-29(8-6-28)17-4-3-15(21(31)24-2)26-19(17)23/h3-4,9-10H,5-8,11H2,1-2H3,(H,24,31)(H,27,30)
InChIKeyVOJTXMNMQJSFMQ-UHFFFAOYSA-N
MW428.44 g/mol
LogP1.59
Rot. Bonds4

About 6-fluoro-5-[4-[(8-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

6-fluoro-5-[4-[(8-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (PubChem CID 169110545) has the molecular formula C21H22F2N6O2 and a molecular weight of 428.44 g/mol. Its IUPAC name is 6-fluoro-5-[4-[(8-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-5-[4-[(8-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
PubChem CID169110545
Molecular FormulaC21H22F2N6O2
Molecular Weight428.44 g/mol
Exact Mass428.18
IUPAC Name6-fluoro-5-[4-[(8-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3cc(F)c4nc(C)c(=O)[nH]c4c3)CC2)c(F)n1
InChIInChI=1S/C21H22F2N6O2/c1-12-20(30)27-16-10-13(9-14(22)18(16)25-12)11-28-5-7-29(8-6-28)17-4-3-15(21(31)24-2)26-19(17)23/h3-4,9-10H,5-8,11H2,1-2H3,(H,24,31)(H,27,30)
InChIKeyVOJTXMNMQJSFMQ-UHFFFAOYSA-N
XLogP1.59
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 51.59
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-5-[4-[(8-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 6-fluoro-5-[4-[(8-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (CID 169110545) is 6-fluoro-5-[4-[(8-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 6-fluoro-5-[4-[(8-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 6-fluoro-5-[4-[(8-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(Cc3cc(F)c4nc(C)c(=O)[nH]c4c3)CC2)c(F)n1.
What is the InChIKey of 6-fluoro-5-[4-[(8-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is VOJTXMNMQJSFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O2/c1-12-20(30)27-16-10-13(9-14(22)18(16)25-12)11-28-5-7-29(8-6-28)17-4-3-15(21(31)24-2)26-19(17)23/h3-4,9-10H,5-8,11H2,1-2H3,(H,24,31)(H,27,30).
What are the key properties of 6-fluoro-5-[4-[(8-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
6-fluoro-5-[4-[(8-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 428.44 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[4-[(8-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 169110545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).