2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide

C13H12ClF2N5O3 — CID 22464519

IUPAC2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide
SMILESNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O
InChIInChI=1S/C13H12ClF2N5O3/c14-9-5-18-11(12(23)20(9)6-10(17)22)19-7-13(15,16)8-3-1-2-4-21(8)24/h1-5H,6-7H2,(H2,17,22)(H,18,19)
InChIKeyKFNHBVKFTZPGQO-UHFFFAOYSA-N
MW359.72 g/mol
LogP0.22
Rot. Bonds6

About 2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide

2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide (PubChem CID 22464519) has the molecular formula C13H12ClF2N5O3 and a molecular weight of 359.72 g/mol. Its IUPAC name is 2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide.

Molecular Properties

Compound Name2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide
PubChem CID22464519
Molecular FormulaC13H12ClF2N5O3
Molecular Weight359.72 g/mol
Exact Mass359.06
IUPAC Name2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide
SMILESNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O
InChIInChI=1S/C13H12ClF2N5O3/c14-9-5-18-11(12(23)20(9)6-10(17)22)19-7-13(15,16)8-3-1-2-4-21(8)24/h1-5H,6-7H2,(H2,17,22)(H,18,19)
InChIKeyKFNHBVKFTZPGQO-UHFFFAOYSA-N
XLogP0.22
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.72
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide?
The IUPAC name of 2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide (CID 22464519) is 2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide.
What is the SMILES notation for 2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide?
The canonical SMILES for 2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide is NC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O.
What is the InChIKey of 2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide?
The InChIKey is KFNHBVKFTZPGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2N5O3/c14-9-5-18-11(12(23)20(9)6-10(17)22)19-7-13(15,16)8-3-1-2-4-21(8)24/h1-5H,6-7H2,(H2,17,22)(H,18,19).
What are the key properties of 2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide?
2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide has a molecular weight of 359.72 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide is sourced from PubChem (CID 22464519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).