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

C28H25FIN3O4 — CID 146543494

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

N-[3-[[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]methyl]phenyl]acetamide (PubChem CID 146543494) has the molecular formula C28H25FIN3O4 and a molecular weight of 613.43 g/mol. Its IUPAC name is N-[3-[[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]methyl]phenyl]acetamide
• PubChem CID: 146543494
• Molecular Formula: C28H25FIN3O4
• Molecular Weight: 613.43 g/mol
• Exact Mass: 613.09
• IUPAC Name: N-[3-[[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]methyl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(Cc2c(C)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)c(C)c(=O)oc23)c1
• InChI: InChI=1S/C28H25FIN3O4/c1-14-25(32-23-10-7-18(30)13-22(23)29)24-26(37-28(14)36)21(15(2)33(27(24)35)20-8-9-20)12-17-5-4-6-19(11-17)31-16(3)34/h4-7,10-11,13,20,32H,8-9,12H2,1-3H3,(H,31,34)
• InChIKey: AINMTRNMOZEJSP-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 93.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.43
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]methyl]phenyl]acetamide (CID 146543494) is N-[3-[[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]methyl]phenyl]acetamide.

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

The canonical SMILES for N-[3-[[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]methyl]phenyl]acetamide is CC(=O)Nc1cccc(Cc2c(C)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)c(C)c(=O)oc23)c1.

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

The InChIKey is AINMTRNMOZEJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FIN3O4/c1-14-25(32-23-10-7-18(30)13-22(23)29)24-26(37-28(14)36)21(15(2)33(27(24)35)20-8-9-20)12-17-5-4-6-19(11-17)31-16(3)34/h4-7,10-11,13,20,32H,8-9,12H2,1-3H3,(H,31,34).

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

N-[3-[[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]methyl]phenyl]acetamide has a molecular weight of 613.43 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 146543494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).