CID 89300686

C24H22BF3N6O3S — CID 89300686

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCN(S(=O)(=O)c4cccc(OC(F)(F)F)c4)CC3)nc12
InChIInChI=1S/C24H22BF3N6O3S/c25-20-15-31-34-22(30-14-16-3-2-8-29-13-16)12-21(32-23(20)34)17-6-9-33(10-7-17)38(35,36)19-5-1-4-18(11-19)37-24(26,27)28/h1-5,8,11-13,15,17,30H,6-7,9-10,14H2
InChIKeyQVDOKIRYMPKMSA-UHFFFAOYSA-N
MW542.35 g/mol
LogP3.00
Rot. Bonds7

About CID 89300686

CID 89300686 (PubChem CID 89300686) has the molecular formula C24H22BF3N6O3S and a molecular weight of 542.35 g/mol.

Molecular Properties

Compound NameCID 89300686
PubChem CID89300686
Molecular FormulaC24H22BF3N6O3S
Molecular Weight542.35 g/mol
Exact Mass542.15
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCN(S(=O)(=O)c4cccc(OC(F)(F)F)c4)CC3)nc12
InChIInChI=1S/C24H22BF3N6O3S/c25-20-15-31-34-22(30-14-16-3-2-8-29-13-16)12-21(32-23(20)34)17-6-9-33(10-7-17)38(35,36)19-5-1-4-18(11-19)37-24(26,27)28/h1-5,8,11-13,15,17,30H,6-7,9-10,14H2
InChIKeyQVDOKIRYMPKMSA-UHFFFAOYSA-N
XLogP3.00
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 89333667
CID 89055425
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CID 89365660
CID 89365660
CID 89373674
CID 89373674
CID 89298098
CID 89298098
CID 89055611
CID 89055611
CID 89230995
CID 89230995
CID 89298101
CID 89298101
CID 89023533
CID 89023533
CID 89333689
CID 89333689
CID 89055919
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CID 89055298
CID 89055298

Frequently Asked Questions

What is the IUPAC name of CID 89300686?
The IUPAC name of CID 89300686 (CID 89300686) is not available.
What is the SMILES notation for CID 89300686?
The canonical SMILES for CID 89300686 is [B]c1cnn2c(NCc3cccnc3)cc(C3CCN(S(=O)(=O)c4cccc(OC(F)(F)F)c4)CC3)nc12.
What is the InChIKey of CID 89300686?
The InChIKey is QVDOKIRYMPKMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BF3N6O3S/c25-20-15-31-34-22(30-14-16-3-2-8-29-13-16)12-21(32-23(20)34)17-6-9-33(10-7-17)38(35,36)19-5-1-4-18(11-19)37-24(26,27)28/h1-5,8,11-13,15,17,30H,6-7,9-10,14H2.
What are the key properties of CID 89300686?
CID 89300686 has a molecular weight of 542.35 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89300686 is sourced from PubChem (CID 89300686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).