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

C27H26FIN4O5S — CID 166081031

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

6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-8-[2-methyl-3-(methylsulfamoylamino)phenyl]pyrano[3,2-c]pyridine-2,5-dione (PubChem CID 166081031) has the molecular formula C27H26FIN4O5S and a molecular weight of 664.50 g/mol. Its IUPAC name is 6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-8-[2-methyl-3-(methylsulfamoylamino)phenyl]pyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

• Compound Name: 6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-8-[2-methyl-3-(methylsulfamoylamino)phenyl]pyrano[3,2-c]pyridine-2,5-dione
• PubChem CID: 166081031
• Molecular Formula: C27H26FIN4O5S
• Molecular Weight: 664.50 g/mol
• Exact Mass: 664.07
• IUPAC Name: 6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-8-[2-methyl-3-(methylsulfamoylamino)phenyl]pyrano[3,2-c]pyridine-2,5-dione
• SMILES: CNS(=O)(=O)Nc1cccc(-c2c(C)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)c(C)c(=O)oc23)c1C
• InChI: InChI=1S/C27H26FIN4O5S/c1-13-18(6-5-7-20(13)32-39(36,37)30-4)22-15(3)33(17-9-10-17)26(34)23-24(14(2)27(35)38-25(22)23)31-21-11-8-16(29)12-19(21)28/h5-8,11-12,17,30-32H,9-10H2,1-4H3
• InChIKey: MTVSMPGGIMICMJ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 122.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.50
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
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-iodoanilino)-3,7-dimethyl-8-[2-methyl-3-(methylsulfamoylamino)phenyl]pyrano[3,2-c]pyridine-2,5-dione?

The IUPAC name of 6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-8-[2-methyl-3-(methylsulfamoylamino)phenyl]pyrano[3,2-c]pyridine-2,5-dione (CID 166081031) is 6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-8-[2-methyl-3-(methylsulfamoylamino)phenyl]pyrano[3,2-c]pyridine-2,5-dione.

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

The canonical SMILES for 6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-8-[2-methyl-3-(methylsulfamoylamino)phenyl]pyrano[3,2-c]pyridine-2,5-dione is CNS(=O)(=O)Nc1cccc(-c2c(C)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)c(C)c(=O)oc23)c1C.

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

The InChIKey is MTVSMPGGIMICMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FIN4O5S/c1-13-18(6-5-7-20(13)32-39(36,37)30-4)22-15(3)33(17-9-10-17)26(34)23-24(14(2)27(35)38-25(22)23)31-21-11-8-16(29)12-19(21)28/h5-8,11-12,17,30-32H,9-10H2,1-4H3.

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

6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-8-[2-methyl-3-(methylsulfamoylamino)phenyl]pyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 664.50 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-8-[2-methyl-3-(methylsulfamoylamino)phenyl]pyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 166081031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).