CID 169130910

C25H21BClF2N5O3 — CID 169130910

IUPAC—
SMILES[B]C(Oc1cc(C)n(-c2cc(-c3ccnc(C(C)(C)O)n3)ncc2C)c(=O)c1Cl)c1ncc(F)cc1F
InChIInChI=1S/C25H21BClF2N5O3/c1-12-10-31-17(16-5-6-30-24(33-16)25(3,4)36)9-18(12)34-13(2)7-19(20(27)23(34)35)37-22(26)21-15(29)8-14(28)11-32-21/h5-11,22,36H,1-4H3
InChIKeyUCAIZVNJSRLQAE-UHFFFAOYSA-N
MW523.74 g/mol
LogP4.11
Rot. Bonds6

About CID 169130910

CID 169130910 (PubChem CID 169130910) has the molecular formula C25H21BClF2N5O3 and a molecular weight of 523.74 g/mol.

Molecular Properties

Compound NameCID 169130910
PubChem CID169130910
Molecular FormulaC25H21BClF2N5O3
Molecular Weight523.74 g/mol
Exact Mass523.14
IUPAC Name—
SMILES[B]C(Oc1cc(C)n(-c2cc(-c3ccnc(C(C)(C)O)n3)ncc2C)c(=O)c1Cl)c1ncc(F)cc1F
InChIInChI=1S/C25H21BClF2N5O3/c1-12-10-31-17(16-5-6-30-24(33-16)25(3,4)36)9-18(12)34-13(2)7-19(20(27)23(34)35)37-22(26)21-15(29)8-14(28)11-32-21/h5-11,22,36H,1-4H3
InChIKeyUCAIZVNJSRLQAE-UHFFFAOYSA-N
XLogP4.11
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.74
LogP ≤ 54.11
H-Bond Donors ≤ 51
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 169130910?
The IUPAC name of CID 169130910 (CID 169130910) is not available.
What is the SMILES notation for CID 169130910?
The canonical SMILES for CID 169130910 is [B]C(Oc1cc(C)n(-c2cc(-c3ccnc(C(C)(C)O)n3)ncc2C)c(=O)c1Cl)c1ncc(F)cc1F.
What is the InChIKey of CID 169130910?
The InChIKey is UCAIZVNJSRLQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BClF2N5O3/c1-12-10-31-17(16-5-6-30-24(33-16)25(3,4)36)9-18(12)34-13(2)7-19(20(27)23(34)35)37-22(26)21-15(29)8-14(28)11-32-21/h5-11,22,36H,1-4H3.
What are the key properties of CID 169130910?
CID 169130910 has a molecular weight of 523.74 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169130910 is sourced from PubChem (CID 169130910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).