[2-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethylamino]-2-oxo-1-phenylethyl] 2,2,2-trifluoroacetate

C18H18ClF3N8O4 — CID 87764350

IUPAC[2-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethylamino]-2-oxo-1-phenylethyl] 2,2,2-trifluoroacetate
SMILESN/C(=N\CCNC(=O)C(OC(=O)C(F)(F)F)c1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C18H18ClF3N8O4/c19-11-13(24)29-12(23)9(28-11)14(31)30-17(25)27-7-6-26-15(32)10(8-4-2-1-3-5-8)34-16(33)18(20,21)22/h1-5,10H,6-7H2,(H,26,32)(H4,23,24,29)(H3,25,27,30,31)
InChIKeyQRIHESSKOXKGFB-UHFFFAOYSA-N
MW502.84 g/mol
LogP0.30
Rot. Bonds7

About [2-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethylamino]-2-oxo-1-phenylethyl] 2,2,2-trifluoroacetate

[2-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethylamino]-2-oxo-1-phenylethyl] 2,2,2-trifluoroacetate (PubChem CID 87764350) has the molecular formula C18H18ClF3N8O4 and a molecular weight of 502.84 g/mol. Its IUPAC name is [2-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethylamino]-2-oxo-1-phenylethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethylamino]-2-oxo-1-phenylethyl] 2,2,2-trifluoroacetate
PubChem CID87764350
Molecular FormulaC18H18ClF3N8O4
Molecular Weight502.84 g/mol
Exact Mass502.11
IUPAC Name[2-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethylamino]-2-oxo-1-phenylethyl] 2,2,2-trifluoroacetate
SMILESN/C(=N\CCNC(=O)C(OC(=O)C(F)(F)F)c1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C18H18ClF3N8O4/c19-11-13(24)29-12(23)9(28-11)14(31)30-17(25)27-7-6-26-15(32)10(8-4-2-1-3-5-8)34-16(33)18(20,21)22/h1-5,10H,6-7H2,(H,26,32)(H4,23,24,29)(H3,25,27,30,31)
InChIKeyQRIHESSKOXKGFB-UHFFFAOYSA-N
XLogP0.30
TPSA200.70 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.84
LogP ≤ 50.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}

Analyze [2-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethylamino]-2-oxo-1-phenylethyl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethylamino]-2-oxo-1-phenylethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethylamino]-2-oxo-1-phenylethyl] 2,2,2-trifluoroacetate (CID 87764350) is [2-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethylamino]-2-oxo-1-phenylethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethylamino]-2-oxo-1-phenylethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethylamino]-2-oxo-1-phenylethyl] 2,2,2-trifluoroacetate is N/C(=N\CCNC(=O)C(OC(=O)C(F)(F)F)c1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of [2-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethylamino]-2-oxo-1-phenylethyl] 2,2,2-trifluoroacetate?
The InChIKey is QRIHESSKOXKGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N8O4/c19-11-13(24)29-12(23)9(28-11)14(31)30-17(25)27-7-6-26-15(32)10(8-4-2-1-3-5-8)34-16(33)18(20,21)22/h1-5,10H,6-7H2,(H,26,32)(H4,23,24,29)(H3,25,27,30,31).
What are the key properties of [2-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethylamino]-2-oxo-1-phenylethyl] 2,2,2-trifluoroacetate?
[2-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethylamino]-2-oxo-1-phenylethyl] 2,2,2-trifluoroacetate has a molecular weight of 502.84 g/mol, XLogP of 0.30, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethylamino]-2-oxo-1-phenylethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87764350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).