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

C32H32FIN2O4 — CID 157192275

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

N-tert-butyl-2-[3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide (PubChem CID 157192275) has the molecular formula C32H32FIN2O4 and a molecular weight of 654.52 g/mol. Its IUPAC name is N-tert-butyl-2-[3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide
• PubChem CID: 157192275
• Molecular Formula: C32H32FIN2O4
• Molecular Weight: 654.52 g/mol
• Exact Mass: 654.14
• IUPAC Name: N-tert-butyl-2-[3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide
• SMILES: Cc1c(Cc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(C)c(-c3cccc(CC(=O)NC(C)(C)C)c3)c2oc1=O
• InChI: InChI=1S/C32H32FIN2O4/c1-17-24(15-20-9-10-22(34)16-25(20)33)28-29(40-31(17)39)27(18(2)36(30(28)38)23-11-12-23)21-8-6-7-19(13-21)14-26(37)35-32(3,4)5/h6-10,13,16,23H,11-12,14-15H2,1-5H3,(H,35,37)
• InChIKey: APVLCCGWCQFYRF-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 81.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.52
LogP ≤ 5	6.37
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 N-tert-butyl-2-[3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide?

The IUPAC name of N-tert-butyl-2-[3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide (CID 157192275) is N-tert-butyl-2-[3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide.

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

The canonical SMILES for N-tert-butyl-2-[3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide is Cc1c(Cc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(C)c(-c3cccc(CC(=O)NC(C)(C)C)c3)c2oc1=O.

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

The InChIKey is APVLCCGWCQFYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FIN2O4/c1-17-24(15-20-9-10-22(34)16-25(20)33)28-29(40-31(17)39)27(18(2)36(30(28)38)23-11-12-23)21-8-6-7-19(13-21)14-26(37)35-32(3,4)5/h6-10,13,16,23H,11-12,14-15H2,1-5H3,(H,35,37).

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

N-tert-butyl-2-[3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide has a molecular weight of 654.52 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide is sourced from PubChem (CID 157192275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).