CID 167522287

C24H22AsFN6O2 — CID 167522287

IUPAC—
SMILESC=Cc1cnnc(C(C#N)NC(=O)[As])c1C=C.Cc1cccc2cc(C(=O)NC3(F)CC3)[nH]c12
InChIInChI=1S/C13H13FN2O.C11H9AsN4O/c1-8-3-2-4-9-7-10(15-11(8)9)12(17)16-13(14)5-6-13;1-3-7-6-14-16-10(8(7)4-2)9(5-13)15-11(12)17/h2-4,7,15H,5-6H2,1H3,(H,16,17);3-4,6,9H,1-2H2,(H,15,17)
InChIKeyHGMMTKNOSDBDMG-UHFFFAOYSA-N
MW520.40 g/mol
LogP3.87
Rot. Bonds6

About CID 167522287

CID 167522287 (PubChem CID 167522287) has the molecular formula C24H22AsFN6O2 and a molecular weight of 520.40 g/mol.

Molecular Properties

Compound NameCID 167522287
PubChem CID167522287
Molecular FormulaC24H22AsFN6O2
Molecular Weight520.40 g/mol
Exact Mass520.10
IUPAC Name—
SMILESC=Cc1cnnc(C(C#N)NC(=O)[As])c1C=C.Cc1cccc2cc(C(=O)NC3(F)CC3)[nH]c12
InChIInChI=1S/C13H13FN2O.C11H9AsN4O/c1-8-3-2-4-9-7-10(15-11(8)9)12(17)16-13(14)5-6-13;1-3-7-6-14-16-10(8(7)4-2)9(5-13)15-11(12)17/h2-4,7,15H,5-6H2,1H3,(H,16,17);3-4,6,9H,1-2H2,(H,15,17)
InChIKeyHGMMTKNOSDBDMG-UHFFFAOYSA-N
XLogP3.87
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.40
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167522287?
The IUPAC name of CID 167522287 (CID 167522287) is not available.
What is the SMILES notation for CID 167522287?
The canonical SMILES for CID 167522287 is C=Cc1cnnc(C(C#N)NC(=O)[As])c1C=C.Cc1cccc2cc(C(=O)NC3(F)CC3)[nH]c12.
What is the InChIKey of CID 167522287?
The InChIKey is HGMMTKNOSDBDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O.C11H9AsN4O/c1-8-3-2-4-9-7-10(15-11(8)9)12(17)16-13(14)5-6-13;1-3-7-6-14-16-10(8(7)4-2)9(5-13)15-11(12)17/h2-4,7,15H,5-6H2,1H3,(H,16,17);3-4,6,9H,1-2H2,(H,15,17).
What are the key properties of CID 167522287?
CID 167522287 has a molecular weight of 520.40 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167522287 is sourced from PubChem (CID 167522287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).