2-[3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]-N-methylacetamide

C29H26FIN2O4 — CID 158224288

About 2-[3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]-N-methylacetamide

2-[3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]-N-methylacetamide (PubChem CID 158224288) has the molecular formula C29H26FIN2O4 and a molecular weight of 612.44 g/mol. Its IUPAC name is 2-[3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]-N-methylacetamide
• PubChem CID: 158224288
• Molecular Formula: C29H26FIN2O4
• Molecular Weight: 612.44 g/mol
• Exact Mass: 612.09
• IUPAC Name: 2-[3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]-N-methylacetamide
• SMILES: CNC(=O)Cc1cccc(-c2c(C)n(C3CC3)c(=O)c3c(Cc4ccc(I)cc4F)c(C)c(=O)oc23)c1
• InChI: InChI=1S/C29H26FIN2O4/c1-15-22(13-18-7-8-20(31)14-23(18)30)26-27(37-29(15)36)25(16(2)33(28(26)35)21-9-10-21)19-6-4-5-17(11-19)12-24(34)32-3/h4-8,11,14,21H,9-10,12-13H2,1-3H3,(H,32,34)
• InChIKey: GDPNZDDBOJRBLL-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 81.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.44
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]-N-methylacetamide?

The IUPAC name of 2-[3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]-N-methylacetamide (CID 158224288) is 2-[3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]-N-methylacetamide.

What is the SMILES notation for 2-[3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]-N-methylacetamide?

The canonical SMILES for 2-[3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]-N-methylacetamide is CNC(=O)Cc1cccc(-c2c(C)n(C3CC3)c(=O)c3c(Cc4ccc(I)cc4F)c(C)c(=O)oc23)c1.

What is the InChIKey of 2-[3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]-N-methylacetamide?

The InChIKey is GDPNZDDBOJRBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FIN2O4/c1-15-22(13-18-7-8-20(31)14-23(18)30)26-27(37-29(15)36)25(16(2)33(28(26)35)21-9-10-21)19-6-4-5-17(11-19)12-24(34)32-3/h4-8,11,14,21H,9-10,12-13H2,1-3H3,(H,32,34).

What are the key properties of 2-[3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]-N-methylacetamide?

2-[3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]-N-methylacetamide has a molecular weight of 612.44 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]-N-methylacetamide is sourced from PubChem (CID 158224288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).