2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(propylaminomethyl)phenyl]methyl]acetamide;ethene

C26H31ClF2N6O2 — CID 142154972

About 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(propylaminomethyl)phenyl]methyl]acetamide;ethene

2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(propylaminomethyl)phenyl]methyl]acetamide;ethene (PubChem CID 142154972) has the molecular formula C26H31ClF2N6O2 and a molecular weight of 533.02 g/mol. Its IUPAC name is 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(propylaminomethyl)phenyl]methyl]acetamide;ethene.

Molecular Properties

• Compound Name: 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(propylaminomethyl)phenyl]methyl]acetamide;ethene
• PubChem CID: 142154972
• Molecular Formula: C26H31ClF2N6O2
• Molecular Weight: 533.02 g/mol
• Exact Mass: 532.22
• IUPAC Name: 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(propylaminomethyl)phenyl]methyl]acetamide;ethene
• SMILES: C=C.CCCNCc1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O
• InChI: InChI=1S/C24H27ClF2N6O2.C2H4/c1-2-10-28-12-17-7-3-4-8-18(17)13-30-21(34)15-33-20(25)14-31-22(23(33)35)32-16-24(26,27)19-9-5-6-11-29-19;1-2/h3-9,11,14,28H,2,10,12-13,15-16H2,1H3,(H,30,34)(H,31,32);1-2H2
• InChIKey: KMXRCECONDPMFX-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 100.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.02
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(propylaminomethyl)phenyl]methyl]acetamide;ethene?

The IUPAC name of 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(propylaminomethyl)phenyl]methyl]acetamide;ethene (CID 142154972) is 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(propylaminomethyl)phenyl]methyl]acetamide;ethene.

What is the SMILES notation for 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(propylaminomethyl)phenyl]methyl]acetamide;ethene?

The canonical SMILES for 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(propylaminomethyl)phenyl]methyl]acetamide;ethene is C=C.CCCNCc1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O.

What is the InChIKey of 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(propylaminomethyl)phenyl]methyl]acetamide;ethene?

The InChIKey is KMXRCECONDPMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF2N6O2.C2H4/c1-2-10-28-12-17-7-3-4-8-18(17)13-30-21(34)15-33-20(25)14-31-22(23(33)35)32-16-24(26,27)19-9-5-6-11-29-19;1-2/h3-9,11,14,28H,2,10,12-13,15-16H2,1H3,(H,30,34)(H,31,32);1-2H2.

What are the key properties of 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(propylaminomethyl)phenyl]methyl]acetamide;ethene?

2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(propylaminomethyl)phenyl]methyl]acetamide;ethene has a molecular weight of 533.02 g/mol, XLogP of 4.11, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(propylaminomethyl)phenyl]methyl]acetamide;ethene is sourced from PubChem (CID 142154972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).