N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,3,3,3-pentafluoropropanamide

C27H20F6IN5O4 — CID 166912896

About N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,3,3,3-pentafluoropropanamide

N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,3,3,3-pentafluoropropanamide (PubChem CID 166912896) has the molecular formula C27H20F6IN5O4 and a molecular weight of 719.38 g/mol. Its IUPAC name is N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,3,3,3-pentafluoropropanamide.

Molecular Properties

• Compound Name: N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,3,3,3-pentafluoropropanamide
• PubChem CID: 166912896
• Molecular Formula: C27H20F6IN5O4
• Molecular Weight: 719.38 g/mol
• Exact Mass: 719.05
• IUPAC Name: N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,3,3,3-pentafluoropropanamide
• SMILES: Cc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(NC(=O)C(F)(F)C(F)(F)F)c3)c12
• InChI: InChI=1S/C27H20F6IN5O4/c1-12-20-19(21(37(2)22(12)40)36-18-9-6-13(34)10-17(18)28)23(41)39(15-7-8-15)25(43)38(20)16-5-3-4-14(11-16)35-24(42)26(29,30)27(31,32)33/h3-6,9-11,15,36H,7-8H2,1-2H3,(H,35,42)
• InChIKey: WJJDASRCAAHLCU-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 107.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.38
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,3,3,3-pentafluoropropanamide?

The IUPAC name of N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,3,3,3-pentafluoropropanamide (CID 166912896) is N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,3,3,3-pentafluoropropanamide.

What is the SMILES notation for N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,3,3,3-pentafluoropropanamide?

The canonical SMILES for N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,3,3,3-pentafluoropropanamide is Cc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(NC(=O)C(F)(F)C(F)(F)F)c3)c12.

What is the InChIKey of N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,3,3,3-pentafluoropropanamide?

The InChIKey is WJJDASRCAAHLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6IN5O4/c1-12-20-19(21(37(2)22(12)40)36-18-9-6-13(34)10-17(18)28)23(41)39(15-7-8-15)25(43)38(20)16-5-3-4-14(11-16)35-24(42)26(29,30)27(31,32)33/h3-6,9-11,15,36H,7-8H2,1-2H3,(H,35,42).

What are the key properties of N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,3,3,3-pentafluoropropanamide?

N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,3,3,3-pentafluoropropanamide has a molecular weight of 719.38 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,3,3,3-pentafluoropropanamide is sourced from PubChem (CID 166912896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).