CID 89220165

C25H24BF3N6O2 — CID 89220165

IUPAC—
SMILES[B]c1cnc2nc(-c3ccc(OCCO)cc3)[nH]c2c1N1CCN(Cc2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C25H24BF3N6O2/c26-19-14-31-24-21(32-23(33-24)17-2-4-18(5-3-17)37-12-11-36)22(19)35-9-7-34(8-10-35)15-16-1-6-20(30-13-16)25(27,28)29/h1-6,13-14,36H,7-12,15H2,(H,31,32,33)
InChIKeyCXDYDUITLKKHTA-UHFFFAOYSA-N
MW508.31 g/mol
LogP2.53
Rot. Bonds7

About CID 89220165

CID 89220165 (PubChem CID 89220165) has the molecular formula C25H24BF3N6O2 and a molecular weight of 508.31 g/mol.

Molecular Properties

Compound NameCID 89220165
PubChem CID89220165
Molecular FormulaC25H24BF3N6O2
Molecular Weight508.31 g/mol
Exact Mass508.20
IUPAC Name—
SMILES[B]c1cnc2nc(-c3ccc(OCCO)cc3)[nH]c2c1N1CCN(Cc2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C25H24BF3N6O2/c26-19-14-31-24-21(32-23(33-24)17-2-4-18(5-3-17)37-12-11-36)22(19)35-9-7-34(8-10-35)15-16-1-6-20(30-13-16)25(27,28)29/h1-6,13-14,36H,7-12,15H2,(H,31,32,33)
InChIKeyCXDYDUITLKKHTA-UHFFFAOYSA-N
XLogP2.53
TPSA90.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.31
LogP ≤ 52.53
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 89220165?
The IUPAC name of CID 89220165 (CID 89220165) is not available.
What is the SMILES notation for CID 89220165?
The canonical SMILES for CID 89220165 is [B]c1cnc2nc(-c3ccc(OCCO)cc3)[nH]c2c1N1CCN(Cc2ccc(C(F)(F)F)nc2)CC1.
What is the InChIKey of CID 89220165?
The InChIKey is CXDYDUITLKKHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BF3N6O2/c26-19-14-31-24-21(32-23(33-24)17-2-4-18(5-3-17)37-12-11-36)22(19)35-9-7-34(8-10-35)15-16-1-6-20(30-13-16)25(27,28)29/h1-6,13-14,36H,7-12,15H2,(H,31,32,33).
What are the key properties of CID 89220165?
CID 89220165 has a molecular weight of 508.31 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89220165 is sourced from PubChem (CID 89220165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).