5-[4-[[2-(2,2-difluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide

C22H31F3N6O2 — CID 164885426

IUPAC5-[4-[[2-(2,2-difluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(CC3CCC4NC(CC(F)F)C(=O)NC4C3)CC2)c(F)n1
InChIInChI=1S/C22H31F3N6O2/c1-26-21(32)15-4-5-18(20(25)28-15)31-8-6-30(7-9-31)12-13-2-3-14-16(10-13)29-22(33)17(27-14)11-19(23)24/h4-5,13-14,16-17,19,27H,2-3,6-12H2,1H3,(H,26,32)(H,29,33)
InChIKeyYMRWQQPRIMKULQ-UHFFFAOYSA-N
MW468.52 g/mol
LogP0.98
Rot. Bonds6

About 5-[4-[[2-(2,2-difluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide

5-[4-[[2-(2,2-difluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide (PubChem CID 164885426) has the molecular formula C22H31F3N6O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is 5-[4-[[2-(2,2-difluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[[2-(2,2-difluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
PubChem CID164885426
Molecular FormulaC22H31F3N6O2
Molecular Weight468.52 g/mol
Exact Mass468.25
IUPAC Name5-[4-[[2-(2,2-difluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(CC3CCC4NC(CC(F)F)C(=O)NC4C3)CC2)c(F)n1
InChIInChI=1S/C22H31F3N6O2/c1-26-21(32)15-4-5-18(20(25)28-15)31-8-6-30(7-9-31)12-13-2-3-14-16(10-13)29-22(33)17(27-14)11-19(23)24/h4-5,13-14,16-17,19,27H,2-3,6-12H2,1H3,(H,26,32)(H,29,33)
InChIKeyYMRWQQPRIMKULQ-UHFFFAOYSA-N
XLogP0.98
TPSA89.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[4-[[2-(2,2-difluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-(2,2-difluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[4-[[2-(2,2-difluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide (CID 164885426) is 5-[4-[[2-(2,2-difluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[[2-(2,2-difluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[4-[[2-(2,2-difluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(CC3CCC4NC(CC(F)F)C(=O)NC4C3)CC2)c(F)n1.
What is the InChIKey of 5-[4-[[2-(2,2-difluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide?
The InChIKey is YMRWQQPRIMKULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N6O2/c1-26-21(32)15-4-5-18(20(25)28-15)31-8-6-30(7-9-31)12-13-2-3-14-16(10-13)29-22(33)17(27-14)11-19(23)24/h4-5,13-14,16-17,19,27H,2-3,6-12H2,1H3,(H,26,32)(H,29,33).
What are the key properties of 5-[4-[[2-(2,2-difluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide?
5-[4-[[2-(2,2-difluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide has a molecular weight of 468.52 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[2-(2,2-difluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 164885426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).