CID 158796581

C66H57BF3N12O6S3 — CID 158796581

IUPAC—
SMILESCCC(=O)c1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1.CCC(=O)c1cc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1.CCC(=O)c1cc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1.[B]
InChIInChI=1S/3C22H19FN4O2S.B/c3*1-3-17(28)18-11-15(12-30-18)22(20(29)27(2)21(24)26-22)14-7-4-6-13(10-14)16-8-5-9-25-19(16)23;/h3*4-12H,3H2,1-2H3,(H2,24,26);/t2*22-;;/m10../s1
InChIKeyQICKBQPSHFIBSA-SOIQXDPCSA-N
MW1278.27 g/mol
LogP10.34
Rot. Bonds15

About CID 158796581

CID 158796581 (PubChem CID 158796581) has the molecular formula C66H57BF3N12O6S3 and a molecular weight of 1278.27 g/mol.

Molecular Properties

Compound NameCID 158796581
PubChem CID158796581
Molecular FormulaC66H57BF3N12O6S3
Molecular Weight1278.27 g/mol
Exact Mass1277.37
IUPAC Name—
SMILESCCC(=O)c1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1.CCC(=O)c1cc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1.CCC(=O)c1cc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1.[B]
InChIInChI=1S/3C22H19FN4O2S.B/c3*1-3-17(28)18-11-15(12-30-18)22(20(29)27(2)21(24)26-22)14-7-4-6-13(10-14)16-8-5-9-25-19(16)23;/h3*4-12H,3H2,1-2H3,(H2,24,26);/t2*22-;;/m10../s1
InChIKeyQICKBQPSHFIBSA-SOIQXDPCSA-N
XLogP10.34
TPSA265.95 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001278.27
LogP ≤ 510.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 158796581 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 158796581?
The IUPAC name of CID 158796581 (CID 158796581) is not available.
What is the SMILES notation for CID 158796581?
The canonical SMILES for CID 158796581 is CCC(=O)c1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1.CCC(=O)c1cc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1.CCC(=O)c1cc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1.[B].
What is the InChIKey of CID 158796581?
The InChIKey is QICKBQPSHFIBSA-SOIQXDPCSA-N. The full InChI is InChI=1S/3C22H19FN4O2S.B/c3*1-3-17(28)18-11-15(12-30-18)22(20(29)27(2)21(24)26-22)14-7-4-6-13(10-14)16-8-5-9-25-19(16)23;/h3*4-12H,3H2,1-2H3,(H2,24,26);/t2*22-;;/m10../s1.
What are the key properties of CID 158796581?
CID 158796581 has a molecular weight of 1278.27 g/mol, XLogP of 10.34, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158796581 is sourced from PubChem (CID 158796581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).