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

C25H26F5N7O2 — CID 178131995

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

6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxamide (PubChem CID 178131995) has the molecular formula C25H26F5N7O2 and a molecular weight of 551.52 g/mol. Its IUPAC name is 6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxamide
• PubChem CID: 178131995
• Molecular Formula: C25H26F5N7O2
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.21
• IUPAC Name: 6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxamide
• SMILES: Cc1nc2ccc(CN3CCN(c4ccc(C(=O)NN5CCC(C(F)(F)F)C5)nc4F)CC3)c(F)c2[nH]c1=O
• InChI: InChI=1S/C25H26F5N7O2/c1-14-23(38)33-21-17(31-14)3-2-15(20(21)26)12-35-8-10-36(11-9-35)19-5-4-18(32-22(19)27)24(39)34-37-7-6-16(13-37)25(28,29)30/h2-5,16H,6-13H2,1H3,(H,33,38)(H,34,39)
• InChIKey: MUTAALJCBFSTIB-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 97.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxamide?

The IUPAC name of 6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxamide (CID 178131995) is 6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxamide.

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

The canonical SMILES for 6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxamide is Cc1nc2ccc(CN3CCN(c4ccc(C(=O)NN5CCC(C(F)(F)F)C5)nc4F)CC3)c(F)c2[nH]c1=O.

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

The InChIKey is MUTAALJCBFSTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F5N7O2/c1-14-23(38)33-21-17(31-14)3-2-15(20(21)26)12-35-8-10-36(11-9-35)19-5-4-18(32-22(19)27)24(39)34-37-7-6-16(13-37)25(28,29)30/h2-5,16H,6-13H2,1H3,(H,33,38)(H,34,39).

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

6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxamide has a molecular weight of 551.52 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 178131995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).