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

C27H22F2IN3O4 — CID 146543492

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

N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]-4-fluorophenyl]acetamide (PubChem CID 146543492) has the molecular formula C27H22F2IN3O4 and a molecular weight of 617.39 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]-4-fluorophenyl]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]-4-fluorophenyl]acetamide
• PubChem CID: 146543492
• Molecular Formula: C27H22F2IN3O4
• Molecular Weight: 617.39 g/mol
• Exact Mass: 617.06
• IUPAC Name: N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]-4-fluorophenyl]acetamide
• SMILES: CC(=O)Nc1ccc(F)c(-c2c(C)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)c(C)c(=O)oc23)c1
• InChI: InChI=1S/C27H22F2IN3O4/c1-12-24(32-21-9-4-15(30)10-20(21)29)23-25(37-27(12)36)22(13(2)33(26(23)35)17-6-7-17)18-11-16(31-14(3)34)5-8-19(18)28/h4-5,8-11,17,32H,6-7H2,1-3H3,(H,31,34)
• InChIKey: BKLGAWHODCKRPP-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 93.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.39
LogP ≤ 5	6.16
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]-4-fluorophenyl]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]-4-fluorophenyl]acetamide (CID 146543492) is N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]-4-fluorophenyl]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]-4-fluorophenyl]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]-4-fluorophenyl]acetamide is CC(=O)Nc1ccc(F)c(-c2c(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]-4-fluorophenyl]acetamide?

The InChIKey is BKLGAWHODCKRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2IN3O4/c1-12-24(32-21-9-4-15(30)10-20(21)29)23-25(37-27(12)36)22(13(2)33(26(23)35)17-6-7-17)18-11-16(31-14(3)34)5-8-19(18)28/h4-5,8-11,17,32H,6-7H2,1-3H3,(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]-4-fluorophenyl]acetamide?

N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]-4-fluorophenyl]acetamide has a molecular weight of 617.39 g/mol, XLogP of 6.16, 5 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]-4-fluorophenyl]acetamide is sourced from PubChem (CID 146543492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).