1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(1-iodocyclobutyl)azetidin-3-yl]sulfonylurea

C23H28FIN4O4S — CID 137380119

About 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(1-iodocyclobutyl)azetidin-3-yl]sulfonylurea

1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(1-iodocyclobutyl)azetidin-3-yl]sulfonylurea (PubChem CID 137380119) has the molecular formula C23H28FIN4O4S and a molecular weight of 602.47 g/mol. Its IUPAC name is 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(1-iodocyclobutyl)azetidin-3-yl]sulfonylurea.

Molecular Properties

• Compound Name: 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(1-iodocyclobutyl)azetidin-3-yl]sulfonylurea
• PubChem CID: 137380119
• Molecular Formula: C23H28FIN4O4S
• Molecular Weight: 602.47 g/mol
• Exact Mass: 602.09
• IUPAC Name: 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(1-iodocyclobutyl)azetidin-3-yl]sulfonylurea
• SMILES: COc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)C2CN(C3(I)CCC3)C2)ccn1
• InChI: InChI=1S/C23H28FIN4O4S/c1-14(2)18-10-16(24)11-19(15-5-8-26-20(9-15)33-3)21(18)27-22(30)28-34(31,32)17-12-29(13-17)23(25)6-4-7-23/h5,8-11,14,17H,4,6-7,12-13H2,1-3H3,(H2,27,28,30)
• InChIKey: BJSYGHSSJKQPTN-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.47
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(1-iodocyclobutyl)azetidin-3-yl]sulfonylurea?

The IUPAC name of 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(1-iodocyclobutyl)azetidin-3-yl]sulfonylurea (CID 137380119) is 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(1-iodocyclobutyl)azetidin-3-yl]sulfonylurea.

What is the SMILES notation for 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(1-iodocyclobutyl)azetidin-3-yl]sulfonylurea?

The canonical SMILES for 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(1-iodocyclobutyl)azetidin-3-yl]sulfonylurea is COc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)C2CN(C3(I)CCC3)C2)ccn1.

What is the InChIKey of 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(1-iodocyclobutyl)azetidin-3-yl]sulfonylurea?

The InChIKey is BJSYGHSSJKQPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FIN4O4S/c1-14(2)18-10-16(24)11-19(15-5-8-26-20(9-15)33-3)21(18)27-22(30)28-34(31,32)17-12-29(13-17)23(25)6-4-7-23/h5,8-11,14,17H,4,6-7,12-13H2,1-3H3,(H2,27,28,30).

What are the key properties of 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(1-iodocyclobutyl)azetidin-3-yl]sulfonylurea?

1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(1-iodocyclobutyl)azetidin-3-yl]sulfonylurea has a molecular weight of 602.47 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-(1-iodocyclobutyl)azetidin-3-yl]sulfonylurea is sourced from PubChem (CID 137380119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).