CID 171551406

C23H25BF3N9O — CID 171551406

IUPAC—
SMILES[B]c1cc(-c2ccc3nc(C)n(CC(F)F)c3n2)c2c(NC)nc(NC3CCN(C(C)=O)CC3F)nn12
InChIInChI=1S/C23H25BF3N9O/c1-11-29-17-5-4-15(30-22(17)35(11)10-19(26)27)13-8-18(24)36-20(13)21(28-3)32-23(33-36)31-16-6-7-34(12(2)37)9-14(16)25/h4-5,8,14,16,19H,6-7,9-10H2,1-3H3,(H2,28,31,32,33)
InChIKeyIZALQZZUEYXJOB-UHFFFAOYSA-N
MW511.32 g/mol
LogP1.92
Rot. Bonds6

About CID 171551406

CID 171551406 (PubChem CID 171551406) has the molecular formula C23H25BF3N9O and a molecular weight of 511.32 g/mol.

Molecular Properties

Compound NameCID 171551406
PubChem CID171551406
Molecular FormulaC23H25BF3N9O
Molecular Weight511.32 g/mol
Exact Mass511.22
IUPAC Name—
SMILES[B]c1cc(-c2ccc3nc(C)n(CC(F)F)c3n2)c2c(NC)nc(NC3CCN(C(C)=O)CC3F)nn12
InChIInChI=1S/C23H25BF3N9O/c1-11-29-17-5-4-15(30-22(17)35(11)10-19(26)27)13-8-18(24)36-20(13)21(28-3)32-23(33-36)31-16-6-7-34(12(2)37)9-14(16)25/h4-5,8,14,16,19H,6-7,9-10H2,1-3H3,(H2,28,31,32,33)
InChIKeyIZALQZZUEYXJOB-UHFFFAOYSA-N
XLogP1.92
TPSA105.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.32
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze CID 171551406 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 171551406?
The IUPAC name of CID 171551406 (CID 171551406) is not available.
What is the SMILES notation for CID 171551406?
The canonical SMILES for CID 171551406 is [B]c1cc(-c2ccc3nc(C)n(CC(F)F)c3n2)c2c(NC)nc(NC3CCN(C(C)=O)CC3F)nn12.
What is the InChIKey of CID 171551406?
The InChIKey is IZALQZZUEYXJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BF3N9O/c1-11-29-17-5-4-15(30-22(17)35(11)10-19(26)27)13-8-18(24)36-20(13)21(28-3)32-23(33-36)31-16-6-7-34(12(2)37)9-14(16)25/h4-5,8,14,16,19H,6-7,9-10H2,1-3H3,(H2,28,31,32,33).
What are the key properties of CID 171551406?
CID 171551406 has a molecular weight of 511.32 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171551406 is sourced from PubChem (CID 171551406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).