1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(2-iodophenyl)ethylsulfonyl]urea

C24H25FIN3O4S — CID 137499323

IUPAC1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(2-iodophenyl)ethylsulfonyl]urea
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)C(C)c2ccccc2I)ccn1
InChIInChI=1S/C24H25FIN3O4S/c1-14(2)19-12-17(25)13-20(16-9-10-27-22(11-16)33-4)23(19)28-24(30)29-34(31,32)15(3)18-7-5-6-8-21(18)26/h5-15H,1-4H3,(H2,28,29,30)
InChIKeySQOKUYQOFKPRAO-UHFFFAOYSA-N
MW597.45 g/mol
LogP5.84
Rot. Bonds7

About 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(2-iodophenyl)ethylsulfonyl]urea

1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(2-iodophenyl)ethylsulfonyl]urea (PubChem CID 137499323) has the molecular formula C24H25FIN3O4S and a molecular weight of 597.45 g/mol. Its IUPAC name is 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(2-iodophenyl)ethylsulfonyl]urea.

Molecular Properties

Compound Name1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(2-iodophenyl)ethylsulfonyl]urea
PubChem CID137499323
Molecular FormulaC24H25FIN3O4S
Molecular Weight597.45 g/mol
Exact Mass597.06
IUPAC Name1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(2-iodophenyl)ethylsulfonyl]urea
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)C(C)c2ccccc2I)ccn1
InChIInChI=1S/C24H25FIN3O4S/c1-14(2)19-12-17(25)13-20(16-9-10-27-22(11-16)33-4)23(19)28-24(30)29-34(31,32)15(3)18-7-5-6-8-21(18)26/h5-15H,1-4H3,(H2,28,29,30)
InChIKeySQOKUYQOFKPRAO-UHFFFAOYSA-N
XLogP5.84
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.45
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(2-iodophenyl)ethylsulfonyl]urea?
The IUPAC name of 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(2-iodophenyl)ethylsulfonyl]urea (CID 137499323) is 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(2-iodophenyl)ethylsulfonyl]urea.
What is the SMILES notation for 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(2-iodophenyl)ethylsulfonyl]urea?
The canonical SMILES for 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(2-iodophenyl)ethylsulfonyl]urea is COc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)C(C)c2ccccc2I)ccn1.
What is the InChIKey of 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(2-iodophenyl)ethylsulfonyl]urea?
The InChIKey is SQOKUYQOFKPRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FIN3O4S/c1-14(2)19-12-17(25)13-20(16-9-10-27-22(11-16)33-4)23(19)28-24(30)29-34(31,32)15(3)18-7-5-6-8-21(18)26/h5-15H,1-4H3,(H2,28,29,30).
What are the key properties of 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(2-iodophenyl)ethylsulfonyl]urea?
1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(2-iodophenyl)ethylsulfonyl]urea has a molecular weight of 597.45 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(2-iodophenyl)ethylsulfonyl]urea is sourced from PubChem (CID 137499323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).