CID 158176669

C26H27BF3N6O2 — CID 158176669

IUPAC—
SMILESNC(=O)Cc1cncnc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C26H27BF3N6O2/c28-26(29,30)21-14-33-25(35-23(21)6-5-22-20(12-24(31)38)13-32-16-34-22)11-17-1-3-18(4-2-17)19-7-9-36(10-8-19)27-15-37/h1-4,13-16,19H,5-12H2,(H2,31,38)
InChIKeyAEHSRXJHVALGGY-UHFFFAOYSA-N
MW523.35 g/mol
LogP2.68
Rot. Bonds10

About CID 158176669

CID 158176669 (PubChem CID 158176669) has the molecular formula C26H27BF3N6O2 and a molecular weight of 523.35 g/mol.

Molecular Properties

Compound NameCID 158176669
PubChem CID158176669
Molecular FormulaC26H27BF3N6O2
Molecular Weight523.35 g/mol
Exact Mass523.22
IUPAC Name—
SMILESNC(=O)Cc1cncnc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C26H27BF3N6O2/c28-26(29,30)21-14-33-25(35-23(21)6-5-22-20(12-24(31)38)13-32-16-34-22)11-17-1-3-18(4-2-17)19-7-9-36(10-8-19)27-15-37/h1-4,13-16,19H,5-12H2,(H2,31,38)
InChIKeyAEHSRXJHVALGGY-UHFFFAOYSA-N
XLogP2.68
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158176669?
The IUPAC name of CID 158176669 (CID 158176669) is not available.
What is the SMILES notation for CID 158176669?
The canonical SMILES for CID 158176669 is NC(=O)Cc1cncnc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of CID 158176669?
The InChIKey is AEHSRXJHVALGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BF3N6O2/c28-26(29,30)21-14-33-25(35-23(21)6-5-22-20(12-24(31)38)13-32-16-34-22)11-17-1-3-18(4-2-17)19-7-9-36(10-8-19)27-15-37/h1-4,13-16,19H,5-12H2,(H2,31,38).
What are the key properties of CID 158176669?
CID 158176669 has a molecular weight of 523.35 g/mol, XLogP of 2.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158176669 is sourced from PubChem (CID 158176669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).