3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide

C16H18F3N7O2 — CID 177376674

IUPAC3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
SMILESCN(CCO)c1nc(N)c(C(=O)N=C(N)N)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H18F3N7O2/c1-26(6-7-27)13-10(8-2-4-9(5-3-8)16(17,18)19)23-11(12(20)24-13)14(28)25-15(21)22/h2-5,27H,6-7H2,1H3,(H2,20,24)(H4,21,22,25,28)
InChIKeyKWUOKRRZOWRMMM-UHFFFAOYSA-N
MW397.36 g/mol
LogP0.59
Rot. Bonds5

About 3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide

3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide (PubChem CID 177376674) has the molecular formula C16H18F3N7O2 and a molecular weight of 397.36 g/mol. Its IUPAC name is 3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
PubChem CID177376674
Molecular FormulaC16H18F3N7O2
Molecular Weight397.36 g/mol
Exact Mass397.15
IUPAC Name3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
SMILESCN(CCO)c1nc(N)c(C(=O)N=C(N)N)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H18F3N7O2/c1-26(6-7-27)13-10(8-2-4-9(5-3-8)16(17,18)19)23-11(12(20)24-13)14(28)25-15(21)22/h2-5,27H,6-7H2,1H3,(H2,20,24)(H4,21,22,25,28)
InChIKeyKWUOKRRZOWRMMM-UHFFFAOYSA-N
XLogP0.59
TPSA156.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide 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 3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide (CID 177376674) is 3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide is CN(CCO)c1nc(N)c(C(=O)N=C(N)N)nc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?
The InChIKey is KWUOKRRZOWRMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N7O2/c1-26(6-7-27)13-10(8-2-4-9(5-3-8)16(17,18)19)23-11(12(20)24-13)14(28)25-15(21)22/h2-5,27H,6-7H2,1H3,(H2,20,24)(H4,21,22,25,28).
What are the key properties of 3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?
3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide has a molecular weight of 397.36 g/mol, XLogP of 0.59, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 177376674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).