N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide

C19H24F3N7O3 — CID 18671920

IUPACN-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide
SMILESCc1cnc(NCCc2ccc(C(F)(F)F)cc2)c(=O)n1CC(=O)NCCON=C(N)N
InChIInChI=1S/C19H24F3N7O3/c1-12-10-27-16(26-7-6-13-2-4-14(5-3-13)19(20,21)22)17(31)29(12)11-15(30)25-8-9-32-28-18(23)24/h2-5,10H,6-9,11H2,1H3,(H,25,30)(H,26,27)(H4,23,24,28)
InChIKeyWGIMGYMKSNWVEB-UHFFFAOYSA-N
MW455.44 g/mol
LogP0.55
Rot. Bonds10

About N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide

N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide (PubChem CID 18671920) has the molecular formula C19H24F3N7O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide
PubChem CID18671920
Molecular FormulaC19H24F3N7O3
Molecular Weight455.44 g/mol
Exact Mass455.19
IUPAC NameN-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide
SMILESCc1cnc(NCCc2ccc(C(F)(F)F)cc2)c(=O)n1CC(=O)NCCON=C(N)N
InChIInChI=1S/C19H24F3N7O3/c1-12-10-27-16(26-7-6-13-2-4-14(5-3-13)19(20,21)22)17(31)29(12)11-15(30)25-8-9-32-28-18(23)24/h2-5,10H,6-9,11H2,1H3,(H,25,30)(H,26,27)(H4,23,24,28)
InChIKeyWGIMGYMKSNWVEB-UHFFFAOYSA-N
XLogP0.55
TPSA149.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide?
The IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide (CID 18671920) is N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide.
What is the SMILES notation for N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide?
The canonical SMILES for N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide is Cc1cnc(NCCc2ccc(C(F)(F)F)cc2)c(=O)n1CC(=O)NCCON=C(N)N.
What is the InChIKey of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide?
The InChIKey is WGIMGYMKSNWVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N7O3/c1-12-10-27-16(26-7-6-13-2-4-14(5-3-13)19(20,21)22)17(31)29(12)11-15(30)25-8-9-32-28-18(23)24/h2-5,10H,6-9,11H2,1H3,(H,25,30)(H,26,27)(H4,23,24,28).
What are the key properties of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide?
N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide has a molecular weight of 455.44 g/mol, XLogP of 0.55, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide is sourced from PubChem (CID 18671920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).