2-[6-cyano-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide

C18H20F2N8O3 — CID 45103523

IUPAC2-[6-cyano-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
SMILESN#Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N
InChIInChI=1S/C18H20F2N8O3/c19-18(20,12-4-2-1-3-5-12)11-26-15-16(30)28(13(8-21)9-25-15)10-14(29)24-6-7-31-27-17(22)23/h1-5,9H,6-7,10-11H2,(H,24,29)(H,25,26)(H4,22,23,27)
InChIKeyNIKUFUKVJGORCK-UHFFFAOYSA-N
MW434.41 g/mol
LogP-0.36
Rot. Bonds10

About 2-[6-cyano-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide

2-[6-cyano-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide (PubChem CID 45103523) has the molecular formula C18H20F2N8O3 and a molecular weight of 434.41 g/mol. Its IUPAC name is 2-[6-cyano-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide.

Molecular Properties

Compound Name2-[6-cyano-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
PubChem CID45103523
Molecular FormulaC18H20F2N8O3
Molecular Weight434.41 g/mol
Exact Mass434.16
IUPAC Name2-[6-cyano-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
SMILESN#Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N
InChIInChI=1S/C18H20F2N8O3/c19-18(20,12-4-2-1-3-5-12)11-26-15-16(30)28(13(8-21)9-25-15)10-14(29)24-6-7-31-27-17(22)23/h1-5,9H,6-7,10-11H2,(H,24,29)(H,25,26)(H4,22,23,27)
InChIKeyNIKUFUKVJGORCK-UHFFFAOYSA-N
XLogP-0.36
TPSA173.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-cyano-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
The IUPAC name of 2-[6-cyano-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide (CID 45103523) is 2-[6-cyano-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide.
What is the SMILES notation for 2-[6-cyano-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
The canonical SMILES for 2-[6-cyano-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide is N#Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N.
What is the InChIKey of 2-[6-cyano-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
The InChIKey is NIKUFUKVJGORCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N8O3/c19-18(20,12-4-2-1-3-5-12)11-26-15-16(30)28(13(8-21)9-25-15)10-14(29)24-6-7-31-27-17(22)23/h1-5,9H,6-7,10-11H2,(H,24,29)(H,25,26)(H4,22,23,27).
What are the key properties of 2-[6-cyano-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
2-[6-cyano-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide has a molecular weight of 434.41 g/mol, XLogP of -0.36, 10 rotatable bonds, 4 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-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide is sourced from PubChem (CID 45103523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).