5-[[1-[(5,7-difluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]pyrrolidin-3-yl]-methylamino]-6-fluoro-N-methylpyridine-2-carboxamide

About 5-[[1-[(5,7-difluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]pyrrolidin-3-yl]-methylamino]-6-fluoro-N-methylpyridine-2-carboxamide

5-[[1-[(5,7-difluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]pyrrolidin-3-yl]-methylamino]-6-fluoro-N-methylpyridine-2-carboxamide (PubChem CID 177274297) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is 5-[[1-[(5,7-difluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]pyrrolidin-3-yl]-methylamino]-6-fluoro-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name	5-[[1-[(5,7-difluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]pyrrolidin-3-yl]-methylamino]-6-fluoro-N-methylpyridine-2-carboxamide
PubChem CID	177274297
Molecular Formula	C22H23F3N6O2
Molecular Weight	460.46 g/mol
Exact Mass	460.18
IUPAC Name	5-[[1-[(5,7-difluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]pyrrolidin-3-yl]-methylamino]-6-fluoro-N-methylpyridine-2-carboxamide
SMILES	CNC(=O)c1ccc(N(C)C2CCN(Cc3c(F)cc4nc(C)c(=O)[nH]c4c3F)C2)c(F)n1
InChI	InChI=1S/C22H23F3N6O2/c1-11-21(32)29-19-16(27-11)8-14(23)13(18(19)24)10-31-7-6-12(9-31)30(3)17-5-4-15(22(33)26-2)28-20(17)25/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,26,33)(H,29,32)
InChIKey	HBEHZRQUTMPRFN-UHFFFAOYSA-N
XLogP	2.11
TPSA	94.22 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.46
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(5,7-difluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]pyrrolidin-3-yl]-methylamino]-6-fluoro-N-methylpyridine-2-carboxamide?

The IUPAC name of 5-[[1-[(5,7-difluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]pyrrolidin-3-yl]-methylamino]-6-fluoro-N-methylpyridine-2-carboxamide (CID 177274297) is 5-[[1-[(5,7-difluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]pyrrolidin-3-yl]-methylamino]-6-fluoro-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 5-[[1-[(5,7-difluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]pyrrolidin-3-yl]-methylamino]-6-fluoro-N-methylpyridine-2-carboxamide?

The canonical SMILES for 5-[[1-[(5,7-difluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]pyrrolidin-3-yl]-methylamino]-6-fluoro-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(N(C)C2CCN(Cc3c(F)cc4nc(C)c(=O)[nH]c4c3F)C2)c(F)n1.

What is the InChIKey of 5-[[1-[(5,7-difluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]pyrrolidin-3-yl]-methylamino]-6-fluoro-N-methylpyridine-2-carboxamide?

The InChIKey is HBEHZRQUTMPRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2/c1-11-21(32)29-19-16(27-11)8-14(23)13(18(19)24)10-31-7-6-12(9-31)30(3)17-5-4-15(22(33)26-2)28-20(17)25/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,26,33)(H,29,32).

What are the key properties of 5-[[1-[(5,7-difluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]pyrrolidin-3-yl]-methylamino]-6-fluoro-N-methylpyridine-2-carboxamide?

5-[[1-[(5,7-difluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]pyrrolidin-3-yl]-methylamino]-6-fluoro-N-methylpyridine-2-carboxamide has a molecular weight of 460.46 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[(5,7-difluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]pyrrolidin-3-yl]-methylamino]-6-fluoro-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 177274297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).