nitroso 6-amino-2-(4-cyano-3-fluorophenyl)-3-(1-methylindazol-5-yl)pyridine-4-carboxylate

C21H13FN6O3 — CID 175516395

IUPACnitroso 6-amino-2-(4-cyano-3-fluorophenyl)-3-(1-methylindazol-5-yl)pyridine-4-carboxylate
SMILESCn1ncc2cc(-c3c(C(=O)ON=O)cc(N)nc3-c3ccc(C#N)c(F)c3)ccc21
InChIInChI=1S/C21H13FN6O3/c1-28-17-5-4-11(6-14(17)10-25-28)19-15(21(29)31-27-30)8-18(24)26-20(19)12-2-3-13(9-23)16(22)7-12/h2-8,10H,1H3,(H2,24,26)
InChIKeyXEPQNPXUFLFOSO-UHFFFAOYSA-N
MW416.37 g/mol
LogP3.73
Rot. Bonds4

About nitroso 6-amino-2-(4-cyano-3-fluorophenyl)-3-(1-methylindazol-5-yl)pyridine-4-carboxylate

nitroso 6-amino-2-(4-cyano-3-fluorophenyl)-3-(1-methylindazol-5-yl)pyridine-4-carboxylate (PubChem CID 175516395) has the molecular formula C21H13FN6O3 and a molecular weight of 416.37 g/mol. Its IUPAC name is nitroso 6-amino-2-(4-cyano-3-fluorophenyl)-3-(1-methylindazol-5-yl)pyridine-4-carboxylate.

Molecular Properties

Compound Namenitroso 6-amino-2-(4-cyano-3-fluorophenyl)-3-(1-methylindazol-5-yl)pyridine-4-carboxylate
PubChem CID175516395
Molecular FormulaC21H13FN6O3
Molecular Weight416.37 g/mol
Exact Mass416.10
IUPAC Namenitroso 6-amino-2-(4-cyano-3-fluorophenyl)-3-(1-methylindazol-5-yl)pyridine-4-carboxylate
SMILESCn1ncc2cc(-c3c(C(=O)ON=O)cc(N)nc3-c3ccc(C#N)c(F)c3)ccc21
InChIInChI=1S/C21H13FN6O3/c1-28-17-5-4-11(6-14(17)10-25-28)19-15(21(29)31-27-30)8-18(24)26-20(19)12-2-3-13(9-23)16(22)7-12/h2-8,10H,1H3,(H2,24,26)
InChIKeyXEPQNPXUFLFOSO-UHFFFAOYSA-N
XLogP3.73
TPSA136.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze nitroso 6-amino-2-(4-cyano-3-fluorophenyl)-3-(1-methylindazol-5-yl)pyridine-4-carboxylate 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 nitroso 6-amino-2-(4-cyano-3-fluorophenyl)-3-(1-methylindazol-5-yl)pyridine-4-carboxylate?
The IUPAC name of nitroso 6-amino-2-(4-cyano-3-fluorophenyl)-3-(1-methylindazol-5-yl)pyridine-4-carboxylate (CID 175516395) is nitroso 6-amino-2-(4-cyano-3-fluorophenyl)-3-(1-methylindazol-5-yl)pyridine-4-carboxylate.
What is the SMILES notation for nitroso 6-amino-2-(4-cyano-3-fluorophenyl)-3-(1-methylindazol-5-yl)pyridine-4-carboxylate?
The canonical SMILES for nitroso 6-amino-2-(4-cyano-3-fluorophenyl)-3-(1-methylindazol-5-yl)pyridine-4-carboxylate is Cn1ncc2cc(-c3c(C(=O)ON=O)cc(N)nc3-c3ccc(C#N)c(F)c3)ccc21.
What is the InChIKey of nitroso 6-amino-2-(4-cyano-3-fluorophenyl)-3-(1-methylindazol-5-yl)pyridine-4-carboxylate?
The InChIKey is XEPQNPXUFLFOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN6O3/c1-28-17-5-4-11(6-14(17)10-25-28)19-15(21(29)31-27-30)8-18(24)26-20(19)12-2-3-13(9-23)16(22)7-12/h2-8,10H,1H3,(H2,24,26).
What are the key properties of nitroso 6-amino-2-(4-cyano-3-fluorophenyl)-3-(1-methylindazol-5-yl)pyridine-4-carboxylate?
nitroso 6-amino-2-(4-cyano-3-fluorophenyl)-3-(1-methylindazol-5-yl)pyridine-4-carboxylate has a molecular weight of 416.37 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for nitroso 6-amino-2-(4-cyano-3-fluorophenyl)-3-(1-methylindazol-5-yl)pyridine-4-carboxylate is sourced from PubChem (CID 175516395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).