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

C30H29FINO5S — CID 153492060

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

6-cyclopropyl-3-ethyl-4-[(2-fluoro-4-iodophenyl)methyl]-7-methyl-8-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione (PubChem CID 153492060) has the molecular formula C30H29FINO5S and a molecular weight of 661.53 g/mol. Its IUPAC name is 6-cyclopropyl-3-ethyl-4-[(2-fluoro-4-iodophenyl)methyl]-7-methyl-8-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

• Compound Name: 6-cyclopropyl-3-ethyl-4-[(2-fluoro-4-iodophenyl)methyl]-7-methyl-8-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione
• PubChem CID: 153492060
• Molecular Formula: C30H29FINO5S
• Molecular Weight: 661.53 g/mol
• Exact Mass: 661.08
• IUPAC Name: 6-cyclopropyl-3-ethyl-4-[(2-fluoro-4-iodophenyl)methyl]-7-methyl-8-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione
• SMILES: CCc1c(Cc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(C)c(-c3cccc(CS(C)(=O)=O)c3C)c2oc1=O
• InChI: InChI=1S/C30H29FINO5S/c1-5-22-24(13-18-9-10-20(32)14-25(18)31)27-28(38-30(22)35)26(17(3)33(29(27)34)21-11-12-21)23-8-6-7-19(16(23)2)15-39(4,36)37/h6-10,14,21H,5,11-13,15H2,1-4H3
• InChIKey: WTDXTYMWNDGXLH-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 86.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.53
LogP ≤ 5	6.01
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-3-ethyl-4-[(2-fluoro-4-iodophenyl)methyl]-7-methyl-8-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione?

The IUPAC name of 6-cyclopropyl-3-ethyl-4-[(2-fluoro-4-iodophenyl)methyl]-7-methyl-8-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione (CID 153492060) is 6-cyclopropyl-3-ethyl-4-[(2-fluoro-4-iodophenyl)methyl]-7-methyl-8-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione.

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

The canonical SMILES for 6-cyclopropyl-3-ethyl-4-[(2-fluoro-4-iodophenyl)methyl]-7-methyl-8-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione is CCc1c(Cc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(C)c(-c3cccc(CS(C)(=O)=O)c3C)c2oc1=O.

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

The InChIKey is WTDXTYMWNDGXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FINO5S/c1-5-22-24(13-18-9-10-20(32)14-25(18)31)27-28(38-30(22)35)26(17(3)33(29(27)34)21-11-12-21)23-8-6-7-19(16(23)2)15-39(4,36)37/h6-10,14,21H,5,11-13,15H2,1-4H3.

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

6-cyclopropyl-3-ethyl-4-[(2-fluoro-4-iodophenyl)methyl]-7-methyl-8-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 661.53 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-3-ethyl-4-[(2-fluoro-4-iodophenyl)methyl]-7-methyl-8-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 153492060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).