CID 164594484

C21H17BClF2N6O2 — CID 164594484

IUPAC—
SMILESCCNC(=O)c1ncn2cc(-c3c(F)ccc(N[B]c4cc(Cl)cnc4OC)c3F)ncc12
InChIInChI=1S/C21H17BClF2N6O2/c1-3-26-20(32)19-16-8-27-15(9-31(16)10-29-19)17-13(24)4-5-14(18(17)25)30-22-12-6-11(23)7-28-21(12)33-2/h4-10,30H,3H2,1-2H3,(H,26,32)
InChIKeyQNJDOKACJAIBSA-UHFFFAOYSA-N
MW469.67 g/mol
LogP2.84
Rot. Bonds7

About CID 164594484

CID 164594484 (PubChem CID 164594484) has the molecular formula C21H17BClF2N6O2 and a molecular weight of 469.67 g/mol.

Molecular Properties

Compound NameCID 164594484
PubChem CID164594484
Molecular FormulaC21H17BClF2N6O2
Molecular Weight469.67 g/mol
Exact Mass469.12
IUPAC Name—
SMILESCCNC(=O)c1ncn2cc(-c3c(F)ccc(N[B]c4cc(Cl)cnc4OC)c3F)ncc12
InChIInChI=1S/C21H17BClF2N6O2/c1-3-26-20(32)19-16-8-27-15(9-31(16)10-29-19)17-13(24)4-5-14(18(17)25)30-22-12-6-11(23)7-28-21(12)33-2/h4-10,30H,3H2,1-2H3,(H,26,32)
InChIKeyQNJDOKACJAIBSA-UHFFFAOYSA-N
XLogP2.84
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.67
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 164594484?
The IUPAC name of CID 164594484 (CID 164594484) is not available.
What is the SMILES notation for CID 164594484?
The canonical SMILES for CID 164594484 is CCNC(=O)c1ncn2cc(-c3c(F)ccc(N[B]c4cc(Cl)cnc4OC)c3F)ncc12.
What is the InChIKey of CID 164594484?
The InChIKey is QNJDOKACJAIBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BClF2N6O2/c1-3-26-20(32)19-16-8-27-15(9-31(16)10-29-19)17-13(24)4-5-14(18(17)25)30-22-12-6-11(23)7-28-21(12)33-2/h4-10,30H,3H2,1-2H3,(H,26,32).
What are the key properties of CID 164594484?
CID 164594484 has a molecular weight of 469.67 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164594484 is sourced from PubChem (CID 164594484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).