[N'-(4-amino-3-methanimidoylphenyl)carbamimidoyl] 6-(methylamino)pyridine-2-carboximidate;(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enal

C20H22F3N9O2 — CID 167447742

IUPAC[N'-(4-amino-3-methanimidoylphenyl)carbamimidoyl] 6-(methylamino)pyridine-2-carboximidate;(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enal
SMILES[H]/N=C/C(C=O)=C(\N)C(F)(F)F.[H]/N=C/c1cc(/N=C(\N)O/C(=N/[H])c2cccc(NC)n2)ccc1N
InChIInChI=1S/C15H17N7O.C5H5F3N2O/c1-20-13-4-2-3-12(22-13)14(18)23-15(19)21-10-5-6-11(17)9(7-10)8-16;6-5(7,8)4(10)3(1-9)2-11/h2-8,16,18H,17H2,1H3,(H2,19,21)(H,20,22);1-2,9H,10H2/b16-8+,18-14+;4-3+,9-1+
InChIKeySNFQFBWBADSRGS-CRKKEBEWSA-N
MW477.45 g/mol
LogP2.30
Rot. Bonds6

About [N'-(4-amino-3-methanimidoylphenyl)carbamimidoyl] 6-(methylamino)pyridine-2-carboximidate;(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enal

[N'-(4-amino-3-methanimidoylphenyl)carbamimidoyl] 6-(methylamino)pyridine-2-carboximidate;(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enal (PubChem CID 167447742) has the molecular formula C20H22F3N9O2 and a molecular weight of 477.45 g/mol. Its IUPAC name is [N'-(4-amino-3-methanimidoylphenyl)carbamimidoyl] 6-(methylamino)pyridine-2-carboximidate;(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enal.

Molecular Properties

Compound Name[N'-(4-amino-3-methanimidoylphenyl)carbamimidoyl] 6-(methylamino)pyridine-2-carboximidate;(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enal
PubChem CID167447742
Molecular FormulaC20H22F3N9O2
Molecular Weight477.45 g/mol
Exact Mass477.18
IUPAC Name[N'-(4-amino-3-methanimidoylphenyl)carbamimidoyl] 6-(methylamino)pyridine-2-carboximidate;(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enal
SMILES[H]/N=C/C(C=O)=C(\N)C(F)(F)F.[H]/N=C/c1cc(/N=C(\N)O/C(=N/[H])c2cccc(NC)n2)ccc1N
InChIInChI=1S/C15H17N7O.C5H5F3N2O/c1-20-13-4-2-3-12(22-13)14(18)23-15(19)21-10-5-6-11(17)9(7-10)8-16;6-5(7,8)4(10)3(1-9)2-11/h2-8,16,18H,17H2,1H3,(H2,19,21)(H,20,22);1-2,9H,10H2/b16-8+,18-14+;4-3+,9-1+
InChIKeySNFQFBWBADSRGS-CRKKEBEWSA-N
XLogP2.30
TPSA213.19 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.45
LogP ≤ 52.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N'-(4-amino-3-methanimidoylphenyl)carbamimidoyl] 6-(methylamino)pyridine-2-carboximidate;(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enal?
The IUPAC name of [N'-(4-amino-3-methanimidoylphenyl)carbamimidoyl] 6-(methylamino)pyridine-2-carboximidate;(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enal (CID 167447742) is [N'-(4-amino-3-methanimidoylphenyl)carbamimidoyl] 6-(methylamino)pyridine-2-carboximidate;(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enal.
What is the SMILES notation for [N'-(4-amino-3-methanimidoylphenyl)carbamimidoyl] 6-(methylamino)pyridine-2-carboximidate;(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enal?
The canonical SMILES for [N'-(4-amino-3-methanimidoylphenyl)carbamimidoyl] 6-(methylamino)pyridine-2-carboximidate;(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enal is [H]/N=C/C(C=O)=C(\N)C(F)(F)F.[H]/N=C/c1cc(/N=C(\N)O/C(=N/[H])c2cccc(NC)n2)ccc1N.
What is the InChIKey of [N'-(4-amino-3-methanimidoylphenyl)carbamimidoyl] 6-(methylamino)pyridine-2-carboximidate;(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enal?
The InChIKey is SNFQFBWBADSRGS-CRKKEBEWSA-N. The full InChI is InChI=1S/C15H17N7O.C5H5F3N2O/c1-20-13-4-2-3-12(22-13)14(18)23-15(19)21-10-5-6-11(17)9(7-10)8-16;6-5(7,8)4(10)3(1-9)2-11/h2-8,16,18H,17H2,1H3,(H2,19,21)(H,20,22);1-2,9H,10H2/b16-8+,18-14+;4-3+,9-1+.
What are the key properties of [N'-(4-amino-3-methanimidoylphenyl)carbamimidoyl] 6-(methylamino)pyridine-2-carboximidate;(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enal?
[N'-(4-amino-3-methanimidoylphenyl)carbamimidoyl] 6-(methylamino)pyridine-2-carboximidate;(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enal has a molecular weight of 477.45 g/mol, XLogP of 2.30, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-(4-amino-3-methanimidoylphenyl)carbamimidoyl] 6-(methylamino)pyridine-2-carboximidate;(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enal is sourced from PubChem (CID 167447742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).