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

C29H27FINO6S — CID 158281768

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

6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-8-[3-(2-hydroxyethylsulfonylmethyl)phenyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione (PubChem CID 158281768) has the molecular formula C29H27FINO6S and a molecular weight of 663.51 g/mol. Its IUPAC name is 6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-8-[3-(2-hydroxyethylsulfonylmethyl)phenyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

• Compound Name: 6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-8-[3-(2-hydroxyethylsulfonylmethyl)phenyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione
• PubChem CID: 158281768
• Molecular Formula: C29H27FINO6S
• Molecular Weight: 663.51 g/mol
• Exact Mass: 663.06
• IUPAC Name: 6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-8-[3-(2-hydroxyethylsulfonylmethyl)phenyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione
• SMILES: Cc1c(Cc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(C)c(-c3cccc(CS(=O)(=O)CCO)c3)c2oc1=O
• InChI: InChI=1S/C29H27FINO6S/c1-16-23(13-19-6-7-21(31)14-24(19)30)26-27(38-29(16)35)25(17(2)32(28(26)34)22-8-9-22)20-5-3-4-18(12-20)15-39(36,37)11-10-33/h3-7,12,14,22,33H,8-11,13,15H2,1-2H3
• InChIKey: NQUGEABIIVUUJA-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 106.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.51
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-8-[3-(2-hydroxyethylsulfonylmethyl)phenyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione?

The IUPAC name of 6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-8-[3-(2-hydroxyethylsulfonylmethyl)phenyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione (CID 158281768) is 6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-8-[3-(2-hydroxyethylsulfonylmethyl)phenyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione.

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

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

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

The InChIKey is NQUGEABIIVUUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FINO6S/c1-16-23(13-19-6-7-21(31)14-24(19)30)26-27(38-29(16)35)25(17(2)32(28(26)34)22-8-9-22)20-5-3-4-18(12-20)15-39(36,37)11-10-33/h3-7,12,14,22,33H,8-11,13,15H2,1-2H3.

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

6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-8-[3-(2-hydroxyethylsulfonylmethyl)phenyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 663.51 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-8-[3-(2-hydroxyethylsulfonylmethyl)phenyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 158281768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).