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

C23H23FIN3O4S — CID 137499298

IUPAC1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(2-iodophenyl)methylsulfonyl]urea
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)Cc2ccccc2I)ccn1
InChIInChI=1S/C23H23FIN3O4S/c1-14(2)18-11-17(24)12-19(15-8-9-26-21(10-15)32-3)22(18)27-23(29)28-33(30,31)13-16-6-4-5-7-20(16)25/h4-12,14H,13H2,1-3H3,(H2,27,28,29)
InChIKeyAYBKMDLWVNDYAJ-UHFFFAOYSA-N
MW583.42 g/mol
LogP5.28
Rot. Bonds7

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

1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(2-iodophenyl)methylsulfonyl]urea (PubChem CID 137499298) has the molecular formula C23H23FIN3O4S and a molecular weight of 583.42 g/mol. Its IUPAC name is 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(2-iodophenyl)methylsulfonyl]urea.

Molecular Properties

Compound Name1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(2-iodophenyl)methylsulfonyl]urea
PubChem CID137499298
Molecular FormulaC23H23FIN3O4S
Molecular Weight583.42 g/mol
Exact Mass583.04
IUPAC Name1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(2-iodophenyl)methylsulfonyl]urea
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)Cc2ccccc2I)ccn1
InChIInChI=1S/C23H23FIN3O4S/c1-14(2)18-11-17(24)12-19(15-8-9-26-21(10-15)32-3)22(18)27-23(29)28-33(30,31)13-16-6-4-5-7-20(16)25/h4-12,14H,13H2,1-3H3,(H2,27,28,29)
InChIKeyAYBKMDLWVNDYAJ-UHFFFAOYSA-N
XLogP5.28
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.42
LogP ≤ 55.28
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-[(2-iodophenyl)methylsulfonyl]urea?
The IUPAC name of 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(2-iodophenyl)methylsulfonyl]urea (CID 137499298) is 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(2-iodophenyl)methylsulfonyl]urea.
What is the SMILES notation for 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(2-iodophenyl)methylsulfonyl]urea?
The canonical SMILES for 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(2-iodophenyl)methylsulfonyl]urea is COc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)Cc2ccccc2I)ccn1.
What is the InChIKey of 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(2-iodophenyl)methylsulfonyl]urea?
The InChIKey is AYBKMDLWVNDYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FIN3O4S/c1-14(2)18-11-17(24)12-19(15-8-9-26-21(10-15)32-3)22(18)27-23(29)28-33(30,31)13-16-6-4-5-7-20(16)25/h4-12,14H,13H2,1-3H3,(H2,27,28,29).
What are the key properties of 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(2-iodophenyl)methylsulfonyl]urea?
1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(2-iodophenyl)methylsulfonyl]urea has a molecular weight of 583.42 g/mol, XLogP of 5.28, 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-[(2-iodophenyl)methylsulfonyl]urea is sourced from PubChem (CID 137499298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).