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

C21H21F2N5O3 — CID 176996033

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

6-fluoro-5-[(3S)-1-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]pyrrolidin-3-yl]oxy-N-methylpyridine-2-carboxamide (PubChem CID 176996033) has the molecular formula C21H21F2N5O3 and a molecular weight of 429.43 g/mol. Its IUPAC name is 6-fluoro-5-[(3S)-1-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]pyrrolidin-3-yl]oxy-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-fluoro-5-[(3S)-1-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]pyrrolidin-3-yl]oxy-N-methylpyridine-2-carboxamide
• PubChem CID: 176996033
• Molecular Formula: C21H21F2N5O3
• Molecular Weight: 429.43 g/mol
• Exact Mass: 429.16
• IUPAC Name: 6-fluoro-5-[(3S)-1-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]pyrrolidin-3-yl]oxy-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1ccc(O[C@H]2CCN(Cc3ccc4nc(C)c(=O)[nH]c4c3F)C2)c(F)n1
• InChI: InChI=1S/C21H21F2N5O3/c1-11-20(29)27-18-14(25-11)4-3-12(17(18)22)9-28-8-7-13(10-28)31-16-6-5-15(21(30)24-2)26-19(16)23/h3-6,13H,7-10H2,1-2H3,(H,24,30)(H,27,29)/t13-/m0/s1
• InChIKey: HCZGSYWNIBTEJG-ZDUSSCGKSA-N
• XLogP: 1.92
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.43
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-fluoro-5-[(3S)-1-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]pyrrolidin-3-yl]oxy-N-methylpyridine-2-carboxamide (CID 176996033) is 6-fluoro-5-[(3S)-1-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]pyrrolidin-3-yl]oxy-N-methylpyridine-2-carboxamide.

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

The canonical SMILES for 6-fluoro-5-[(3S)-1-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]pyrrolidin-3-yl]oxy-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(O[C@H]2CCN(Cc3ccc4nc(C)c(=O)[nH]c4c3F)C2)c(F)n1.

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

The InChIKey is HCZGSYWNIBTEJG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21F2N5O3/c1-11-20(29)27-18-14(25-11)4-3-12(17(18)22)9-28-8-7-13(10-28)31-16-6-5-15(21(30)24-2)26-19(16)23/h3-6,13H,7-10H2,1-2H3,(H,24,30)(H,27,29)/t13-/m0/s1.

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

6-fluoro-5-[(3S)-1-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]pyrrolidin-3-yl]oxy-N-methylpyridine-2-carboxamide has a molecular weight of 429.43 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-5-[(3S)-1-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]pyrrolidin-3-yl]oxy-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 176996033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).