6-cyano-N-(2,2-difluorocyclopropyl)-5-[4-[1-(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)ethyl]piperazin-1-yl]pyridine-2-carboxamide

C26H26F3N7O2 — CID 169110802

About 6-cyano-N-(2,2-difluorocyclopropyl)-5-[4-[1-(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)ethyl]piperazin-1-yl]pyridine-2-carboxamide

6-cyano-N-(2,2-difluorocyclopropyl)-5-[4-[1-(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)ethyl]piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 169110802) has the molecular formula C26H26F3N7O2 and a molecular weight of 525.54 g/mol. Its IUPAC name is 6-cyano-N-(2,2-difluorocyclopropyl)-5-[4-[1-(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)ethyl]piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-cyano-N-(2,2-difluorocyclopropyl)-5-[4-[1-(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)ethyl]piperazin-1-yl]pyridine-2-carboxamide
• PubChem CID: 169110802
• Molecular Formula: C26H26F3N7O2
• Molecular Weight: 525.54 g/mol
• Exact Mass: 525.21
• IUPAC Name: 6-cyano-N-(2,2-difluorocyclopropyl)-5-[4-[1-(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)ethyl]piperazin-1-yl]pyridine-2-carboxamide
• SMILES: CCc1nc2ccc(C(C)N3CCN(c4ccc(C(=O)NC5CC5(F)F)nc4C#N)CC3)c(F)c2[nH]c1=O
• InChI: InChI=1S/C26H26F3N7O2/c1-3-16-24(37)34-23-17(31-16)5-4-15(22(23)27)14(2)35-8-10-36(11-9-35)20-7-6-18(32-19(20)13-30)25(38)33-21-12-26(21,28)29/h4-7,14,21H,3,8-12H2,1-2H3,(H,33,38)(H,34,37)
• InChIKey: PUCJYBRPQVTADN-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 118.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.54
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-cyano-N-(2,2-difluorocyclopropyl)-5-[4-[1-(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)ethyl]piperazin-1-yl]pyridine-2-carboxamide (CID 169110802) is 6-cyano-N-(2,2-difluorocyclopropyl)-5-[4-[1-(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)ethyl]piperazin-1-yl]pyridine-2-carboxamide.

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

The canonical SMILES for 6-cyano-N-(2,2-difluorocyclopropyl)-5-[4-[1-(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)ethyl]piperazin-1-yl]pyridine-2-carboxamide is CCc1nc2ccc(C(C)N3CCN(c4ccc(C(=O)NC5CC5(F)F)nc4C#N)CC3)c(F)c2[nH]c1=O.

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

The InChIKey is PUCJYBRPQVTADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O2/c1-3-16-24(37)34-23-17(31-16)5-4-15(22(23)27)14(2)35-8-10-36(11-9-35)20-7-6-18(32-19(20)13-30)25(38)33-21-12-26(21,28)29/h4-7,14,21H,3,8-12H2,1-2H3,(H,33,38)(H,34,37).

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

6-cyano-N-(2,2-difluorocyclopropyl)-5-[4-[1-(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)ethyl]piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 525.54 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyano-N-(2,2-difluorocyclopropyl)-5-[4-[1-(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)ethyl]piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 169110802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).