CID 163627096

C24H26FIN5S- — CID 163627096

IUPAC—
SMILESCCc1nc2c(F)cc(N3CC[I-]CC3)cn2c1N(C)c1nc(-c2ccc(C)cc2)cs1
InChIInChI=1S/C24H26FIN5S/c1-4-20-23(29(3)24-28-21(15-32-24)17-7-5-16(2)6-8-17)31-14-18(13-19(25)22(31)27-20)30-11-9-26-10-12-30/h5-8,13-15H,4,9-12H2,1-3H3/q-1
InChIKeyNOAWTJVIXFALPB-UHFFFAOYSA-N
MW562.48 g/mol
LogP2.14
Rot. Bonds5

About CID 163627096

CID 163627096 (PubChem CID 163627096) has the molecular formula C24H26FIN5S- and a molecular weight of 562.48 g/mol.

Molecular Properties

Compound NameCID 163627096
PubChem CID163627096
Molecular FormulaC24H26FIN5S-
Molecular Weight562.48 g/mol
Exact Mass562.09
IUPAC Name—
SMILESCCc1nc2c(F)cc(N3CC[I-]CC3)cn2c1N(C)c1nc(-c2ccc(C)cc2)cs1
InChIInChI=1S/C24H26FIN5S/c1-4-20-23(29(3)24-28-21(15-32-24)17-7-5-16(2)6-8-17)31-14-18(13-19(25)22(31)27-20)30-11-9-26-10-12-30/h5-8,13-15H,4,9-12H2,1-3H3/q-1
InChIKeyNOAWTJVIXFALPB-UHFFFAOYSA-N
XLogP2.14
TPSA36.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.48
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163627096?
The IUPAC name of CID 163627096 (CID 163627096) is not available.
What is the SMILES notation for CID 163627096?
The canonical SMILES for CID 163627096 is CCc1nc2c(F)cc(N3CC[I-]CC3)cn2c1N(C)c1nc(-c2ccc(C)cc2)cs1.
What is the InChIKey of CID 163627096?
The InChIKey is NOAWTJVIXFALPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FIN5S/c1-4-20-23(29(3)24-28-21(15-32-24)17-7-5-16(2)6-8-17)31-14-18(13-19(25)22(31)27-20)30-11-9-26-10-12-30/h5-8,13-15H,4,9-12H2,1-3H3/q-1.
What are the key properties of CID 163627096?
CID 163627096 has a molecular weight of 562.48 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163627096 is sourced from PubChem (CID 163627096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).