CID 89032559

C24H21BFN5O3 — CID 89032559

IUPAC—
SMILES[B]c1ccc(Nc2cc(=O)n(C)c3c2c(=O)n(C2CC2)c(=O)n3-c2cccc(NC)c2)c(F)c1
InChIInChI=1S/C24H21BFN5O3/c1-27-14-4-3-5-16(11-14)30-22-21(23(33)31(24(30)34)15-7-8-15)19(12-20(32)29(22)2)28-18-9-6-13(25)10-17(18)26/h3-6,9-12,15,27-28H,7-8H2,1-2H3
InChIKeyCSVFORMJEJQHAK-UHFFFAOYSA-N
MW457.27 g/mol
LogP1.90
Rot. Bonds5

About CID 89032559

CID 89032559 (PubChem CID 89032559) has the molecular formula C24H21BFN5O3 and a molecular weight of 457.27 g/mol.

Molecular Properties

Compound NameCID 89032559
PubChem CID89032559
Molecular FormulaC24H21BFN5O3
Molecular Weight457.27 g/mol
Exact Mass457.17
IUPAC Name—
SMILES[B]c1ccc(Nc2cc(=O)n(C)c3c2c(=O)n(C2CC2)c(=O)n3-c2cccc(NC)c2)c(F)c1
InChIInChI=1S/C24H21BFN5O3/c1-27-14-4-3-5-16(11-14)30-22-21(23(33)31(24(30)34)15-7-8-15)19(12-20(32)29(22)2)28-18-9-6-13(25)10-17(18)26/h3-6,9-12,15,27-28H,7-8H2,1-2H3
InChIKeyCSVFORMJEJQHAK-UHFFFAOYSA-N
XLogP1.90
TPSA90.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.27
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 89032559?
The IUPAC name of CID 89032559 (CID 89032559) is not available.
What is the SMILES notation for CID 89032559?
The canonical SMILES for CID 89032559 is [B]c1ccc(Nc2cc(=O)n(C)c3c2c(=O)n(C2CC2)c(=O)n3-c2cccc(NC)c2)c(F)c1.
What is the InChIKey of CID 89032559?
The InChIKey is CSVFORMJEJQHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BFN5O3/c1-27-14-4-3-5-16(11-14)30-22-21(23(33)31(24(30)34)15-7-8-15)19(12-20(32)29(22)2)28-18-9-6-13(25)10-17(18)26/h3-6,9-12,15,27-28H,7-8H2,1-2H3.
What are the key properties of CID 89032559?
CID 89032559 has a molecular weight of 457.27 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89032559 is sourced from PubChem (CID 89032559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).