CID 138459311

C22H25F4N6O3S- — CID 138459311

IUPAC—
SMILESCC(C)(/N=C(\N)N1CCCCN=[S-]1=O)c1cc(NC(=O)c2ccc(OCC(F)(F)F)cn2)ccc1F
InChIInChI=1S/C22H25F4N6O3S/c1-21(2,31-20(27)32-10-4-3-9-29-36(32)34)16-11-14(5-7-17(16)23)30-19(33)18-8-6-15(12-28-18)35-13-22(24,25)26/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H2,27,31)(H,30,33)/q-1
InChIKeyREDOXGPAFKNPMY-UHFFFAOYSA-N
MW529.54 g/mol
LogP4.12
Rot. Bonds6

About CID 138459311

CID 138459311 (PubChem CID 138459311) has the molecular formula C22H25F4N6O3S- and a molecular weight of 529.54 g/mol.

Molecular Properties

Compound NameCID 138459311
PubChem CID138459311
Molecular FormulaC22H25F4N6O3S-
Molecular Weight529.54 g/mol
Exact Mass529.17
IUPAC Name—
SMILESCC(C)(/N=C(\N)N1CCCCN=[S-]1=O)c1cc(NC(=O)c2ccc(OCC(F)(F)F)cn2)ccc1F
InChIInChI=1S/C22H25F4N6O3S/c1-21(2,31-20(27)32-10-4-3-9-29-36(32)34)16-11-14(5-7-17(16)23)30-19(33)18-8-6-15(12-28-18)35-13-22(24,25)26/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H2,27,31)(H,30,33)/q-1
InChIKeyREDOXGPAFKNPMY-UHFFFAOYSA-N
XLogP4.12
TPSA122.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.54
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze CID 138459311 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 138459311?
The IUPAC name of CID 138459311 (CID 138459311) is not available.
What is the SMILES notation for CID 138459311?
The canonical SMILES for CID 138459311 is CC(C)(/N=C(\N)N1CCCCN=[S-]1=O)c1cc(NC(=O)c2ccc(OCC(F)(F)F)cn2)ccc1F.
What is the InChIKey of CID 138459311?
The InChIKey is REDOXGPAFKNPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N6O3S/c1-21(2,31-20(27)32-10-4-3-9-29-36(32)34)16-11-14(5-7-17(16)23)30-19(33)18-8-6-15(12-28-18)35-13-22(24,25)26/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H2,27,31)(H,30,33)/q-1.
What are the key properties of CID 138459311?
CID 138459311 has a molecular weight of 529.54 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 138459311 is sourced from PubChem (CID 138459311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).