N-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-6-[2-(methylamino)ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide

C27H26FIN4O4 — CID 146543505

About N-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-6-[2-(methylamino)ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide

N-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-6-[2-(methylamino)ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide (PubChem CID 146543505) has the molecular formula C27H26FIN4O4 and a molecular weight of 616.43 g/mol. Its IUPAC name is N-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-6-[2-(methylamino)ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-6-[2-(methylamino)ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide
• PubChem CID: 146543505
• Molecular Formula: C27H26FIN4O4
• Molecular Weight: 616.43 g/mol
• Exact Mass: 616.10
• IUPAC Name: N-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-6-[2-(methylamino)ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide
• SMILES: CNCCn1c(C)c(-c2cccc(NC(C)=O)c2)c2oc(=O)c(C)c(Nc3ccc(I)cc3F)c2c1=O
• InChI: InChI=1S/C27H26FIN4O4/c1-14-24(32-21-9-8-18(29)13-20(21)28)23-25(37-27(14)36)22(15(2)33(26(23)35)11-10-30-4)17-6-5-7-19(12-17)31-16(3)34/h5-9,12-13,30,32H,10-11H2,1-4H3,(H,31,34)
• InChIKey: VAJYKZSEOBOART-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 105.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.43
LogP ≤ 5	4.90
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 N-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-6-[2-(methylamino)ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide?

The IUPAC name of N-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-6-[2-(methylamino)ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide (CID 146543505) is N-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-6-[2-(methylamino)ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide.

What is the SMILES notation for N-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-6-[2-(methylamino)ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide?

The canonical SMILES for N-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-6-[2-(methylamino)ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide is CNCCn1c(C)c(-c2cccc(NC(C)=O)c2)c2oc(=O)c(C)c(Nc3ccc(I)cc3F)c2c1=O.

What is the InChIKey of N-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-6-[2-(methylamino)ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide?

The InChIKey is VAJYKZSEOBOART-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FIN4O4/c1-14-24(32-21-9-8-18(29)13-20(21)28)23-25(37-27(14)36)22(15(2)33(26(23)35)11-10-30-4)17-6-5-7-19(12-17)31-16(3)34/h5-9,12-13,30,32H,10-11H2,1-4H3,(H,31,34).

What are the key properties of N-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-6-[2-(methylamino)ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide?

N-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-6-[2-(methylamino)ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide has a molecular weight of 616.43 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-6-[2-(methylamino)ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide is sourced from PubChem (CID 146543505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).