2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride

C20H17ClF3N7O3 — CID 22464488

About 2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride

2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride (PubChem CID 22464488) has the molecular formula C20H17ClF3N7O3 and a molecular weight of 495.85 g/mol. Its IUPAC name is 2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride
• PubChem CID: 22464488
• Molecular Formula: C20H17ClF3N7O3
• Molecular Weight: 495.85 g/mol
• Exact Mass: 495.10
• IUPAC Name: 2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride
• SMILES: Cl.N#Cc1cnc(NCC(F)(F)c2cccc[n+]2[O-])c(=O)n1CC(=O)NCc1ncccc1F
• InChI: InChI=1S/C20H16F3N7O3.ClH/c21-14-4-3-6-25-15(14)10-26-17(31)11-29-13(8-24)9-27-18(19(29)32)28-12-20(22,23)16-5-1-2-7-30(16)33;/h1-7,9H,10-12H2,(H,26,31)(H,27,28);1H
• InChIKey: NNDAROZMTBLLNF-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 139.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.85
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride?

The IUPAC name of 2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride (CID 22464488) is 2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride.

What is the SMILES notation for 2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride?

The canonical SMILES for 2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride is Cl.N#Cc1cnc(NCC(F)(F)c2cccc[n+]2[O-])c(=O)n1CC(=O)NCc1ncccc1F.

What is the InChIKey of 2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride?

The InChIKey is NNDAROZMTBLLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7O3.ClH/c21-14-4-3-6-25-15(14)10-26-17(31)11-29-13(8-24)9-27-18(19(29)32)28-12-20(22,23)16-5-1-2-7-30(16)33;/h1-7,9H,10-12H2,(H,26,31)(H,27,28);1H.

What are the key properties of 2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride?

2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride has a molecular weight of 495.85 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride is sourced from PubChem (CID 22464488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).