2-(4-fluorophenyl)-5-iodo-N-methyl-6-[methylsulfonyl-[2-[(2-nitrophenyl)sulfonylamino]ethyl]amino]furo[2,3-b]pyridine-3-carboxamide

C24H21FIN5O8S2 — CID 66663625

About 2-(4-fluorophenyl)-5-iodo-N-methyl-6-[methylsulfonyl-[2-[(2-nitrophenyl)sulfonylamino]ethyl]amino]furo[2,3-b]pyridine-3-carboxamide

2-(4-fluorophenyl)-5-iodo-N-methyl-6-[methylsulfonyl-[2-[(2-nitrophenyl)sulfonylamino]ethyl]amino]furo[2,3-b]pyridine-3-carboxamide (PubChem CID 66663625) has the molecular formula C24H21FIN5O8S2 and a molecular weight of 717.50 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-iodo-N-methyl-6-[methylsulfonyl-[2-[(2-nitrophenyl)sulfonylamino]ethyl]amino]furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-5-iodo-N-methyl-6-[methylsulfonyl-[2-[(2-nitrophenyl)sulfonylamino]ethyl]amino]furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 66663625
• Molecular Formula: C24H21FIN5O8S2
• Molecular Weight: 717.50 g/mol
• Exact Mass: 716.99
• IUPAC Name: 2-(4-fluorophenyl)-5-iodo-N-methyl-6-[methylsulfonyl-[2-[(2-nitrophenyl)sulfonylamino]ethyl]amino]furo[2,3-b]pyridine-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(N(CCNS(=O)(=O)c3ccccc3[N+](=O)[O-])S(C)(=O)=O)c(I)cc12
• InChI: InChI=1S/C24H21FIN5O8S2/c1-27-23(32)20-16-13-17(26)22(29-24(16)39-21(20)14-7-9-15(25)10-8-14)30(40(2,35)36)12-11-28-41(37,38)19-6-4-3-5-18(19)31(33)34/h3-10,13,28H,11-12H2,1-2H3,(H,27,32)
• InChIKey: PBKJGUHWSCVOJX-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 181.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.50
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-iodo-N-methyl-6-[methylsulfonyl-[2-[(2-nitrophenyl)sulfonylamino]ethyl]amino]furo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-5-iodo-N-methyl-6-[methylsulfonyl-[2-[(2-nitrophenyl)sulfonylamino]ethyl]amino]furo[2,3-b]pyridine-3-carboxamide (CID 66663625) is 2-(4-fluorophenyl)-5-iodo-N-methyl-6-[methylsulfonyl-[2-[(2-nitrophenyl)sulfonylamino]ethyl]amino]furo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-5-iodo-N-methyl-6-[methylsulfonyl-[2-[(2-nitrophenyl)sulfonylamino]ethyl]amino]furo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-5-iodo-N-methyl-6-[methylsulfonyl-[2-[(2-nitrophenyl)sulfonylamino]ethyl]amino]furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(N(CCNS(=O)(=O)c3ccccc3[N+](=O)[O-])S(C)(=O)=O)c(I)cc12.

What is the InChIKey of 2-(4-fluorophenyl)-5-iodo-N-methyl-6-[methylsulfonyl-[2-[(2-nitrophenyl)sulfonylamino]ethyl]amino]furo[2,3-b]pyridine-3-carboxamide?

The InChIKey is PBKJGUHWSCVOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FIN5O8S2/c1-27-23(32)20-16-13-17(26)22(29-24(16)39-21(20)14-7-9-15(25)10-8-14)30(40(2,35)36)12-11-28-41(37,38)19-6-4-3-5-18(19)31(33)34/h3-10,13,28H,11-12H2,1-2H3,(H,27,32).

What are the key properties of 2-(4-fluorophenyl)-5-iodo-N-methyl-6-[methylsulfonyl-[2-[(2-nitrophenyl)sulfonylamino]ethyl]amino]furo[2,3-b]pyridine-3-carboxamide?

2-(4-fluorophenyl)-5-iodo-N-methyl-6-[methylsulfonyl-[2-[(2-nitrophenyl)sulfonylamino]ethyl]amino]furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 717.50 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-5-iodo-N-methyl-6-[methylsulfonyl-[2-[(2-nitrophenyl)sulfonylamino]ethyl]amino]furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 66663625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).