6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione

C28H25FINO5S — CID 157205579

About 6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione

6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione (PubChem CID 157205579) has the molecular formula C28H25FINO5S and a molecular weight of 633.48 g/mol. Its IUPAC name is 6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

• Compound Name: 6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione
• PubChem CID: 157205579
• Molecular Formula: C28H25FINO5S
• Molecular Weight: 633.48 g/mol
• Exact Mass: 633.05
• IUPAC Name: 6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione
• SMILES: Cc1c(Cc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(C)c(-c3cccc(CS(C)(=O)=O)c3)c2oc1=O
• InChI: InChI=1S/C28H25FINO5S/c1-15-22(12-18-7-8-20(30)13-23(18)29)25-26(36-28(15)33)24(16(2)31(27(25)32)21-9-10-21)19-6-4-5-17(11-19)14-37(3,34)35/h4-8,11,13,21H,9-10,12,14H2,1-3H3
• InChIKey: WHDCUOJCPJIGIZ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 86.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.48
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione?

The IUPAC name of 6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione (CID 157205579) is 6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione.

What is the SMILES notation for 6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione?

The canonical SMILES for 6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione is Cc1c(Cc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(C)c(-c3cccc(CS(C)(=O)=O)c3)c2oc1=O.

What is the InChIKey of 6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione?

The InChIKey is WHDCUOJCPJIGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FINO5S/c1-15-22(12-18-7-8-20(30)13-23(18)29)25-26(36-28(15)33)24(16(2)31(27(25)32)21-9-10-21)19-6-4-5-17(11-19)14-37(3,34)35/h4-8,11,13,21H,9-10,12,14H2,1-3H3.

What are the key properties of 6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione?

6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 633.48 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 157205579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).