CID 89333667

C25H24BF3N6O2S — CID 89333667

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCN(S(=O)(=O)c4ccc(CC(F)(F)F)cc4)CC3)nc12
InChIInChI=1S/C25H24BF3N6O2S/c26-21-16-32-35-23(31-15-18-2-1-9-30-14-18)12-22(33-24(21)35)19-7-10-34(11-8-19)38(36,37)20-5-3-17(4-6-20)13-25(27,28)29/h1-6,9,12,14,16,19,31H,7-8,10-11,13,15H2
InChIKeyJVIITOKGUMAGII-UHFFFAOYSA-N
MW540.38 g/mol
LogP3.20
Rot. Bonds7

About CID 89333667

CID 89333667 (PubChem CID 89333667) has the molecular formula C25H24BF3N6O2S and a molecular weight of 540.38 g/mol.

Molecular Properties

Compound NameCID 89333667
PubChem CID89333667
Molecular FormulaC25H24BF3N6O2S
Molecular Weight540.38 g/mol
Exact Mass540.17
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCN(S(=O)(=O)c4ccc(CC(F)(F)F)cc4)CC3)nc12
InChIInChI=1S/C25H24BF3N6O2S/c26-21-16-32-35-23(31-15-18-2-1-9-30-14-18)12-22(33-24(21)35)19-7-10-34(11-8-19)38(36,37)20-5-3-17(4-6-20)13-25(27,28)29/h1-6,9,12,14,16,19,31H,7-8,10-11,13,15H2
InChIKeyJVIITOKGUMAGII-UHFFFAOYSA-N
XLogP3.20
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 89333667 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 89055425
CID 89055425
CID 89300686
CID 89300686
CID 89230995
CID 89230995
CID 89365660
CID 89365660
CID 89298098
CID 89298098
CID 89055611
CID 89055611
CID 89298101
CID 89298101
CID 89373674
CID 89373674
CID 89023533
CID 89023533
CID 89055298
CID 89055298
CID 89055919
CID 89055919
CID 89055697
CID 89055697

Frequently Asked Questions

What is the IUPAC name of CID 89333667?
The IUPAC name of CID 89333667 (CID 89333667) is not available.
What is the SMILES notation for CID 89333667?
The canonical SMILES for CID 89333667 is [B]c1cnn2c(NCc3cccnc3)cc(C3CCN(S(=O)(=O)c4ccc(CC(F)(F)F)cc4)CC3)nc12.
What is the InChIKey of CID 89333667?
The InChIKey is JVIITOKGUMAGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BF3N6O2S/c26-21-16-32-35-23(31-15-18-2-1-9-30-14-18)12-22(33-24(21)35)19-7-10-34(11-8-19)38(36,37)20-5-3-17(4-6-20)13-25(27,28)29/h1-6,9,12,14,16,19,31H,7-8,10-11,13,15H2.
What are the key properties of CID 89333667?
CID 89333667 has a molecular weight of 540.38 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89333667 is sourced from PubChem (CID 89333667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).