CID 163590190

C24H22F2IN4O- — CID 163590190

IUPAC—
SMILESCC(=O)Nc1cccc([C@@]23C[I-]C[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)n1
InChIInChI=1S/C24H22F2IN4O/c1-13(32)28-20-9-5-8-19(29-20)24-12-27-11-15(23(24,2)3)14-10-18(30-31-22(14)24)21-16(25)6-4-7-17(21)26/h4-10,15H,11-12H2,1-3H3,(H,28,29,32)/q-1/t15-,24-/m0/s1
InChIKeyCCBOLIKIYLQTRI-OWJWWREXSA-N
MW547.37 g/mol
LogP1.29
Rot. Bonds3

About CID 163590190

CID 163590190 (PubChem CID 163590190) has the molecular formula C24H22F2IN4O- and a molecular weight of 547.37 g/mol.

Molecular Properties

Compound NameCID 163590190
PubChem CID163590190
Molecular FormulaC24H22F2IN4O-
Molecular Weight547.37 g/mol
Exact Mass547.08
IUPAC Name—
SMILESCC(=O)Nc1cccc([C@@]23C[I-]C[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)n1
InChIInChI=1S/C24H22F2IN4O/c1-13(32)28-20-9-5-8-19(29-20)24-12-27-11-15(23(24,2)3)14-10-18(30-31-22(14)24)21-16(25)6-4-7-17(21)26/h4-10,15H,11-12H2,1-3H3,(H,28,29,32)/q-1/t15-,24-/m0/s1
InChIKeyCCBOLIKIYLQTRI-OWJWWREXSA-N
XLogP1.29
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.37
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 163590190 with MolForge

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

Launch Full Analysis

Related Compounds

N-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]acetamide
CID 135287244
N-[6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]methanesulfonamide
CID 135287474
N-[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidin-2-yl]acetamide
CID 139432514
N-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]acetamide
CID 135287681
CID 148672028
CID 148672028
5-[6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidine-2-carboxylic acid
CID 139432571
5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidine-2-carboxylic acid
CID 139432573
CID 142341467
CID 142341467
6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpyridine-2-sulfonamide
CID 135288399
CID 163543078
CID 163543078
6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxy-2-methylpropyl)pyridine-2-carboxamide
CID 135287505
6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-methylsulfonylethyl)pyridine-2-carboxamide
CID 135287956

Frequently Asked Questions

What is the IUPAC name of CID 163590190?
The IUPAC name of CID 163590190 (CID 163590190) is not available.
What is the SMILES notation for CID 163590190?
The canonical SMILES for CID 163590190 is CC(=O)Nc1cccc([C@@]23C[I-]C[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)n1.
What is the InChIKey of CID 163590190?
The InChIKey is CCBOLIKIYLQTRI-OWJWWREXSA-N. The full InChI is InChI=1S/C24H22F2IN4O/c1-13(32)28-20-9-5-8-19(29-20)24-12-27-11-15(23(24,2)3)14-10-18(30-31-22(14)24)21-16(25)6-4-7-17(21)26/h4-10,15H,11-12H2,1-3H3,(H,28,29,32)/q-1/t15-,24-/m0/s1.
What are the key properties of CID 163590190?
CID 163590190 has a molecular weight of 547.37 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163590190 is sourced from PubChem (CID 163590190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).