CID 169206002

C21H18B5BrClN5O4 — CID 169206002

IUPAC—
SMILES[B]C([B])(O)C([B])(Nc1cc(-c2c[nH]c(C(=O)NC(CO)c3cnc(Br)c(C)c3)c2)c(Cl)cn1)C([B])([B])O
InChIInChI=1S/C21H18B5BrClN5O4/c1-9-2-11(6-31-17(9)27)15(8-34)32-18(35)14-3-10(5-29-14)12-4-16(30-7-13(12)28)33-19(22,20(23,24)36)21(25,26)37/h2-7,15,29,34,36-37H,8H2,1H3,(H,30,33)(H,32,35)
InChIKeyIEKIKGJXMLDCNF-UHFFFAOYSA-N
MW573.82 g/mol
LogP-0.10
Rot. Bonds9

About CID 169206002

CID 169206002 (PubChem CID 169206002) has the molecular formula C21H18B5BrClN5O4 and a molecular weight of 573.82 g/mol.

Molecular Properties

Compound NameCID 169206002
PubChem CID169206002
Molecular FormulaC21H18B5BrClN5O4
Molecular Weight573.82 g/mol
Exact Mass573.07
IUPAC Name—
SMILES[B]C([B])(O)C([B])(Nc1cc(-c2c[nH]c(C(=O)NC(CO)c3cnc(Br)c(C)c3)c2)c(Cl)cn1)C([B])([B])O
InChIInChI=1S/C21H18B5BrClN5O4/c1-9-2-11(6-31-17(9)27)15(8-34)32-18(35)14-3-10(5-29-14)12-4-16(30-7-13(12)28)33-19(22,20(23,24)36)21(25,26)37/h2-7,15,29,34,36-37H,8H2,1H3,(H,30,33)(H,32,35)
InChIKeyIEKIKGJXMLDCNF-UHFFFAOYSA-N
XLogP-0.10
TPSA143.39 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.82
LogP ≤ 5-0.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 169206002 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 CID 169206002?
The IUPAC name of CID 169206002 (CID 169206002) is not available.
What is the SMILES notation for CID 169206002?
The canonical SMILES for CID 169206002 is [B]C([B])(O)C([B])(Nc1cc(-c2c[nH]c(C(=O)NC(CO)c3cnc(Br)c(C)c3)c2)c(Cl)cn1)C([B])([B])O.
What is the InChIKey of CID 169206002?
The InChIKey is IEKIKGJXMLDCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18B5BrClN5O4/c1-9-2-11(6-31-17(9)27)15(8-34)32-18(35)14-3-10(5-29-14)12-4-16(30-7-13(12)28)33-19(22,20(23,24)36)21(25,26)37/h2-7,15,29,34,36-37H,8H2,1H3,(H,30,33)(H,32,35).
What are the key properties of CID 169206002?
CID 169206002 has a molecular weight of 573.82 g/mol, XLogP of -0.10, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169206002 is sourced from PubChem (CID 169206002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).