6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-8-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrido[2,3-d]pyridazine-2,5-dione

C27H22F2IN5O3 — CID 86582343

About 6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-8-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrido[2,3-d]pyridazine-2,5-dione

6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-8-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrido[2,3-d]pyridazine-2,5-dione (PubChem CID 86582343) has the molecular formula C27H22F2IN5O3 and a molecular weight of 629.41 g/mol. Its IUPAC name is 6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-8-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrido[2,3-d]pyridazine-2,5-dione.

Molecular Properties

• Compound Name: 6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-8-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrido[2,3-d]pyridazine-2,5-dione
• PubChem CID: 86582343
• Molecular Formula: C27H22F2IN5O3
• Molecular Weight: 629.41 g/mol
• Exact Mass: 629.07
• IUPAC Name: 6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-8-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrido[2,3-d]pyridazine-2,5-dione
• SMILES: Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)nc(-c3cccc(N4CCCC4=O)c3)c21
• InChI: InChI=1S/C27H22F2IN5O3/c1-33-25-21(24(22(29)27(33)38)31-19-10-7-15(30)13-18(19)28)26(37)35(16-8-9-16)32-23(25)14-4-2-5-17(12-14)34-11-3-6-20(34)36/h2,4-5,7,10,12-13,16,31H,3,6,8-9,11H2,1H3
• InChIKey: ZEFZQAMASALGPQ-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 89.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.41
LogP ≤ 5	4.85
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-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-8-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrido[2,3-d]pyridazine-2,5-dione?

The IUPAC name of 6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-8-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrido[2,3-d]pyridazine-2,5-dione (CID 86582343) is 6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-8-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrido[2,3-d]pyridazine-2,5-dione.

What is the SMILES notation for 6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-8-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrido[2,3-d]pyridazine-2,5-dione?

The canonical SMILES for 6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-8-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrido[2,3-d]pyridazine-2,5-dione is Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)nc(-c3cccc(N4CCCC4=O)c3)c21.

What is the InChIKey of 6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-8-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrido[2,3-d]pyridazine-2,5-dione?

The InChIKey is ZEFZQAMASALGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2IN5O3/c1-33-25-21(24(22(29)27(33)38)31-19-10-7-15(30)13-18(19)28)26(37)35(16-8-9-16)32-23(25)14-4-2-5-17(12-14)34-11-3-6-20(34)36/h2,4-5,7,10,12-13,16,31H,3,6,8-9,11H2,1H3.

What are the key properties of 6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-8-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrido[2,3-d]pyridazine-2,5-dione?

6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-8-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrido[2,3-d]pyridazine-2,5-dione has a molecular weight of 629.41 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-8-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrido[2,3-d]pyridazine-2,5-dione is sourced from PubChem (CID 86582343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).