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

C25H27F3N6O2 — CID 169110746

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

N-cyclopropyl-6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 169110746) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is N-cyclopropyl-6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
• PubChem CID: 169110746
• Molecular Formula: C25H27F3N6O2
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.21
• IUPAC Name: N-cyclopropyl-6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
• SMILES: CCc1nc2ccc(CN3CCN(c4ccc(C(=O)NC5CC5)nc4C(F)F)CC3)c(F)c2[nH]c1=O
• InChI: InChI=1S/C25H27F3N6O2/c1-2-16-24(35)32-21-17(30-16)6-3-14(20(21)26)13-33-9-11-34(12-10-33)19-8-7-18(31-22(19)23(27)28)25(36)29-15-4-5-15/h3,6-8,15,23H,2,4-5,9-13H2,1H3,(H,29,36)(H,32,35)
• InChIKey: OPMLCRORLGHOSO-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

The IUPAC name of N-cyclopropyl-6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (CID 169110746) is N-cyclopropyl-6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide.

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

The canonical SMILES for N-cyclopropyl-6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide is CCc1nc2ccc(CN3CCN(c4ccc(C(=O)NC5CC5)nc4C(F)F)CC3)c(F)c2[nH]c1=O.

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

The InChIKey is OPMLCRORLGHOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-2-16-24(35)32-21-17(30-16)6-3-14(20(21)26)13-33-9-11-34(12-10-33)19-8-7-18(31-22(19)23(27)28)25(36)29-15-4-5-15/h3,6-8,15,23H,2,4-5,9-13H2,1H3,(H,29,36)(H,32,35).

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

N-cyclopropyl-6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 500.53 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 169110746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).