6-cyclopropyl-8-[3-(cyclopropylsulfonylmethyl)-2-methylphenyl]-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione

C31H29FINO5S — CID 158177507

About 6-cyclopropyl-8-[3-(cyclopropylsulfonylmethyl)-2-methylphenyl]-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione

6-cyclopropyl-8-[3-(cyclopropylsulfonylmethyl)-2-methylphenyl]-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione (PubChem CID 158177507) has the molecular formula C31H29FINO5S and a molecular weight of 673.54 g/mol. Its IUPAC name is 6-cyclopropyl-8-[3-(cyclopropylsulfonylmethyl)-2-methylphenyl]-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

• Compound Name: 6-cyclopropyl-8-[3-(cyclopropylsulfonylmethyl)-2-methylphenyl]-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione
• PubChem CID: 158177507
• Molecular Formula: C31H29FINO5S
• Molecular Weight: 673.54 g/mol
• Exact Mass: 673.08
• IUPAC Name: 6-cyclopropyl-8-[3-(cyclopropylsulfonylmethyl)-2-methylphenyl]-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione
• SMILES: Cc1c(CS(=O)(=O)C2CC2)cccc1-c1c(C)n(C2CC2)c(=O)c2c(Cc3ccc(I)cc3F)c(C)c(=O)oc12
• InChI: InChI=1S/C31H29FINO5S/c1-16-20(15-40(37,38)23-11-12-23)5-4-6-24(16)27-18(3)34(22-9-10-22)30(35)28-25(17(2)31(36)39-29(27)28)13-19-7-8-21(33)14-26(19)32/h4-8,14,22-23H,9-13,15H2,1-3H3
• InChIKey: FYEGIQZZEVMFLT-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 86.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.54
LogP ≤ 5	6.29
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-8-[3-(cyclopropylsulfonylmethyl)-2-methylphenyl]-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione?

The IUPAC name of 6-cyclopropyl-8-[3-(cyclopropylsulfonylmethyl)-2-methylphenyl]-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione (CID 158177507) is 6-cyclopropyl-8-[3-(cyclopropylsulfonylmethyl)-2-methylphenyl]-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione.

What is the SMILES notation for 6-cyclopropyl-8-[3-(cyclopropylsulfonylmethyl)-2-methylphenyl]-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione?

The canonical SMILES for 6-cyclopropyl-8-[3-(cyclopropylsulfonylmethyl)-2-methylphenyl]-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione is Cc1c(CS(=O)(=O)C2CC2)cccc1-c1c(C)n(C2CC2)c(=O)c2c(Cc3ccc(I)cc3F)c(C)c(=O)oc12.

What is the InChIKey of 6-cyclopropyl-8-[3-(cyclopropylsulfonylmethyl)-2-methylphenyl]-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione?

The InChIKey is FYEGIQZZEVMFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FINO5S/c1-16-20(15-40(37,38)23-11-12-23)5-4-6-24(16)27-18(3)34(22-9-10-22)30(35)28-25(17(2)31(36)39-29(27)28)13-19-7-8-21(33)14-26(19)32/h4-8,14,22-23H,9-13,15H2,1-3H3.

What are the key properties of 6-cyclopropyl-8-[3-(cyclopropylsulfonylmethyl)-2-methylphenyl]-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione?

6-cyclopropyl-8-[3-(cyclopropylsulfonylmethyl)-2-methylphenyl]-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 673.54 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-8-[3-(cyclopropylsulfonylmethyl)-2-methylphenyl]-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 158177507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).