CID 163391497

C19H17ClFN5O2SU — CID 163391497

IUPAC—
SMILESCOc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nn[c-]s1.[CH2-]C1CC1F.[U+2]
InChIInChI=1S/C15H11ClN5O2S.C4H6F.U/c1-8-3-9(10-4-13(16)18-6-12(10)23-2)11(5-17-8)14(22)20-15-21-19-7-24-15;1-3-2-4(3)5;/h3-6H,1-2H3,(H,20,21,22);3-4H,1-2H2;/q2*-1;+2
InChIKeyZSSNJRHEDOWJBM-UHFFFAOYSA-N
MW671.92 g/mol
LogP4.20
Rot. Bonds4

About CID 163391497

CID 163391497 (PubChem CID 163391497) has the molecular formula C19H17ClFN5O2SU and a molecular weight of 671.92 g/mol.

Molecular Properties

Compound NameCID 163391497
PubChem CID163391497
Molecular FormulaC19H17ClFN5O2SU
Molecular Weight671.92 g/mol
Exact Mass671.13
IUPAC Name—
SMILESCOc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nn[c-]s1.[CH2-]C1CC1F.[U+2]
InChIInChI=1S/C15H11ClN5O2S.C4H6F.U/c1-8-3-9(10-4-13(16)18-6-12(10)23-2)11(5-17-8)14(22)20-15-21-19-7-24-15;1-3-2-4(3)5;/h3-6H,1-2H3,(H,20,21,22);3-4H,1-2H2;/q2*-1;+2
InChIKeyZSSNJRHEDOWJBM-UHFFFAOYSA-N
XLogP4.20
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.92
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 163391497 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 163391497?
The IUPAC name of CID 163391497 (CID 163391497) is not available.
What is the SMILES notation for CID 163391497?
The canonical SMILES for CID 163391497 is COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nn[c-]s1.[CH2-]C1CC1F.[U+2].
What is the InChIKey of CID 163391497?
The InChIKey is ZSSNJRHEDOWJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN5O2S.C4H6F.U/c1-8-3-9(10-4-13(16)18-6-12(10)23-2)11(5-17-8)14(22)20-15-21-19-7-24-15;1-3-2-4(3)5;/h3-6H,1-2H3,(H,20,21,22);3-4H,1-2H2;/q2*-1;+2.
What are the key properties of CID 163391497?
CID 163391497 has a molecular weight of 671.92 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163391497 is sourced from PubChem (CID 163391497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).