6-[(2S)-2,3-dihydroxypropyl]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-[3-(methylsulfamoylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione

C25H26FIN6O6S — CID 166080995

About 6-[(2S)-2,3-dihydroxypropyl]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-[3-(methylsulfamoylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione

6-[(2S)-2,3-dihydroxypropyl]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-[3-(methylsulfamoylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione (PubChem CID 166080995) has the molecular formula C25H26FIN6O6S and a molecular weight of 684.49 g/mol. Its IUPAC name is 6-[(2S)-2,3-dihydroxypropyl]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-[3-(methylsulfamoylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione.

Molecular Properties

• Compound Name: 6-[(2S)-2,3-dihydroxypropyl]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-[3-(methylsulfamoylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione
• PubChem CID: 166080995
• Molecular Formula: C25H26FIN6O6S
• Molecular Weight: 684.49 g/mol
• Exact Mass: 684.07
• IUPAC Name: 6-[(2S)-2,3-dihydroxypropyl]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-[3-(methylsulfamoylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione
• SMILES: CNS(=O)(=O)Nc1cccc(-c2nn(C[C@H](O)CO)c(=O)c3c(Nc4ccc(I)cc4F)c(C)c(=O)n(C)c23)c1
• InChI: InChI=1S/C25H26FIN6O6S/c1-13-21(29-19-8-7-15(27)10-18(19)26)20-23(32(3)24(13)36)22(30-33(25(20)37)11-17(35)12-34)14-5-4-6-16(9-14)31-40(38,39)28-2/h4-10,17,28-29,31,34-35H,11-12H2,1-3H3/t17-/m0/s1
• InChIKey: WHMRVJXIOOUUJQ-KRWDZBQOSA-N
• XLogP: 1.79
• TPSA: 167.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.49
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2,3-dihydroxypropyl]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-[3-(methylsulfamoylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione?

The IUPAC name of 6-[(2S)-2,3-dihydroxypropyl]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-[3-(methylsulfamoylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione (CID 166080995) is 6-[(2S)-2,3-dihydroxypropyl]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-[3-(methylsulfamoylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione.

What is the SMILES notation for 6-[(2S)-2,3-dihydroxypropyl]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-[3-(methylsulfamoylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione?

The canonical SMILES for 6-[(2S)-2,3-dihydroxypropyl]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-[3-(methylsulfamoylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione is CNS(=O)(=O)Nc1cccc(-c2nn(C[C@H](O)CO)c(=O)c3c(Nc4ccc(I)cc4F)c(C)c(=O)n(C)c23)c1.

What is the InChIKey of 6-[(2S)-2,3-dihydroxypropyl]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-[3-(methylsulfamoylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione?

The InChIKey is WHMRVJXIOOUUJQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26FIN6O6S/c1-13-21(29-19-8-7-15(27)10-18(19)26)20-23(32(3)24(13)36)22(30-33(25(20)37)11-17(35)12-34)14-5-4-6-16(9-14)31-40(38,39)28-2/h4-10,17,28-29,31,34-35H,11-12H2,1-3H3/t17-/m0/s1.

What are the key properties of 6-[(2S)-2,3-dihydroxypropyl]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-[3-(methylsulfamoylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione?

6-[(2S)-2,3-dihydroxypropyl]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-[3-(methylsulfamoylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione has a molecular weight of 684.49 g/mol, XLogP of 1.79, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S)-2,3-dihydroxypropyl]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-[3-(methylsulfamoylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione is sourced from PubChem (CID 166080995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).