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

C29H27FINO5S — CID 157323549

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

6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-8-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione (PubChem CID 157323549) has the molecular formula C29H27FINO5S and a molecular weight of 647.51 g/mol. Its IUPAC name is 6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-8-[2-methyl-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-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione
• PubChem CID: 157323549
• Molecular Formula: C29H27FINO5S
• Molecular Weight: 647.51 g/mol
• Exact Mass: 647.06
• IUPAC Name: 6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-8-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione
• SMILES: Cc1c(CS(C)(=O)=O)cccc1-c1c(C)n(C2CC2)c(=O)c2c(Cc3ccc(I)cc3F)c(C)c(=O)oc12
• InChI: InChI=1S/C29H27FINO5S/c1-15-19(14-38(4,35)36)6-5-7-22(15)25-17(3)32(21-10-11-21)28(33)26-23(16(2)29(34)37-27(25)26)12-18-8-9-20(31)13-24(18)30/h5-9,13,21H,10-12,14H2,1-4H3
• InChIKey: TYROFTIGWMVMDW-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 86.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.51
LogP ≤ 5	5.76
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-[2-methyl-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-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione (CID 157323549) is 6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-8-[2-methyl-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-[2-methyl-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-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione is Cc1c(CS(C)(=O)=O)cccc1-c1c(C)n(C2CC2)c(=O)c2c(Cc3ccc(I)cc3F)c(C)c(=O)oc12.

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

The InChIKey is TYROFTIGWMVMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FINO5S/c1-15-19(14-38(4,35)36)6-5-7-22(15)25-17(3)32(21-10-11-21)28(33)26-23(16(2)29(34)37-27(25)26)12-18-8-9-20(31)13-24(18)30/h5-9,13,21H,10-12,14H2,1-4H3.

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

6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-8-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 647.51 g/mol, XLogP of 5.76, 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-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 157323549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).