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

C23H34F2N6O2 — CID 164885412

IUPAC6-(difluoromethyl)-5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCCC1NC2CCC(CN3CCN(c4ccc(C(=O)NC)nc4C(F)F)CC3)CC2NC1=O
InChIInChI=1S/C23H34F2N6O2/c1-3-15-23(33)29-18-12-14(4-5-16(18)27-15)13-30-8-10-31(11-9-30)19-7-6-17(22(32)26-2)28-20(19)21(24)25/h6-7,14-16,18,21,27H,3-5,8-13H2,1-2H3,(H,26,32)(H,29,33)
InChIKeyMTTJATZBGTVQRJ-UHFFFAOYSA-N
MW464.56 g/mol
LogP1.54
Rot. Bonds6

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

6-(difluoromethyl)-5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (PubChem CID 164885412) has the molecular formula C23H34F2N6O2 and a molecular weight of 464.56 g/mol. Its IUPAC name is 6-(difluoromethyl)-5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-(difluoromethyl)-5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
PubChem CID164885412
Molecular FormulaC23H34F2N6O2
Molecular Weight464.56 g/mol
Exact Mass464.27
IUPAC Name6-(difluoromethyl)-5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCCC1NC2CCC(CN3CCN(c4ccc(C(=O)NC)nc4C(F)F)CC3)CC2NC1=O
InChIInChI=1S/C23H34F2N6O2/c1-3-15-23(33)29-18-12-14(4-5-16(18)27-15)13-30-8-10-31(11-9-30)19-7-6-17(22(32)26-2)28-20(19)21(24)25/h6-7,14-16,18,21,27H,3-5,8-13H2,1-2H3,(H,26,32)(H,29,33)
InChIKeyMTTJATZBGTVQRJ-UHFFFAOYSA-N
XLogP1.54
TPSA89.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 6-(difluoromethyl)-5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (CID 164885412) is 6-(difluoromethyl)-5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 6-(difluoromethyl)-5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 6-(difluoromethyl)-5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is CCC1NC2CCC(CN3CCN(c4ccc(C(=O)NC)nc4C(F)F)CC3)CC2NC1=O.
What is the InChIKey of 6-(difluoromethyl)-5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is MTTJATZBGTVQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F2N6O2/c1-3-15-23(33)29-18-12-14(4-5-16(18)27-15)13-30-8-10-31(11-9-30)19-7-6-17(22(32)26-2)28-20(19)21(24)25/h6-7,14-16,18,21,27H,3-5,8-13H2,1-2H3,(H,26,32)(H,29,33).
What are the key properties of 6-(difluoromethyl)-5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
6-(difluoromethyl)-5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 464.56 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 164885412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).