CID 89354167

C20H12BF3N6O — CID 89354167

IUPAC—
SMILES[B]c1ccc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)nn2)cc1
InChIInChI=1S/C20H12BF3N6O/c21-14-5-3-12(4-6-14)19(31)26-17-7-8-18(28-27-17)30-16(20(22,23)24)10-15(29-30)13-2-1-9-25-11-13/h1-11H,(H,26,27,31)
InChIKeyKYYSTYCQMXTPTH-UHFFFAOYSA-N
MW420.16 g/mol
LogP2.79
Rot. Bonds4

About CID 89354167

CID 89354167 (PubChem CID 89354167) has the molecular formula C20H12BF3N6O and a molecular weight of 420.16 g/mol.

Molecular Properties

Compound NameCID 89354167
PubChem CID89354167
Molecular FormulaC20H12BF3N6O
Molecular Weight420.16 g/mol
Exact Mass420.11
IUPAC Name—
SMILES[B]c1ccc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)nn2)cc1
InChIInChI=1S/C20H12BF3N6O/c21-14-5-3-12(4-6-14)19(31)26-17-7-8-18(28-27-17)30-16(20(22,23)24)10-15(29-30)13-2-1-9-25-11-13/h1-11H,(H,26,27,31)
InChIKeyKYYSTYCQMXTPTH-UHFFFAOYSA-N
XLogP2.79
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.16
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 89354167?
The IUPAC name of CID 89354167 (CID 89354167) is not available.
What is the SMILES notation for CID 89354167?
The canonical SMILES for CID 89354167 is [B]c1ccc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)nn2)cc1.
What is the InChIKey of CID 89354167?
The InChIKey is KYYSTYCQMXTPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BF3N6O/c21-14-5-3-12(4-6-14)19(31)26-17-7-8-18(28-27-17)30-16(20(22,23)24)10-15(29-30)13-2-1-9-25-11-13/h1-11H,(H,26,27,31).
What are the key properties of CID 89354167?
CID 89354167 has a molecular weight of 420.16 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89354167 is sourced from PubChem (CID 89354167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).