7-chloro-3-(2-fluoro-4-iodoanilino)-N-[(3S)-pyrrolidin-3-yl]oxyfuro[3,2-c]pyridine-2-carboxamide

C18H15ClFIN4O3 — CID 59704746

About 7-chloro-3-(2-fluoro-4-iodoanilino)-N-[(3S)-pyrrolidin-3-yl]oxyfuro[3,2-c]pyridine-2-carboxamide

7-chloro-3-(2-fluoro-4-iodoanilino)-N-[(3S)-pyrrolidin-3-yl]oxyfuro[3,2-c]pyridine-2-carboxamide (PubChem CID 59704746) has the molecular formula C18H15ClFIN4O3 and a molecular weight of 516.70 g/mol. Its IUPAC name is 7-chloro-3-(2-fluoro-4-iodoanilino)-N-[(3S)-pyrrolidin-3-yl]oxyfuro[3,2-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-3-(2-fluoro-4-iodoanilino)-N-[(3S)-pyrrolidin-3-yl]oxyfuro[3,2-c]pyridine-2-carboxamide
• PubChem CID: 59704746
• Molecular Formula: C18H15ClFIN4O3
• Molecular Weight: 516.70 g/mol
• Exact Mass: 515.99
• IUPAC Name: 7-chloro-3-(2-fluoro-4-iodoanilino)-N-[(3S)-pyrrolidin-3-yl]oxyfuro[3,2-c]pyridine-2-carboxamide
• SMILES: O=C(NO[C@H]1CCNC1)c1oc2c(Cl)cncc2c1Nc1ccc(I)cc1F
• InChI: InChI=1S/C18H15ClFIN4O3/c19-12-8-23-7-11-15(24-14-2-1-9(21)5-13(14)20)17(27-16(11)12)18(26)25-28-10-3-4-22-6-10/h1-2,5,7-8,10,22,24H,3-4,6H2,(H,25,26)/t10-/m0/s1
• InChIKey: MXTXYFYQDUYXJL-JTQLQIEISA-N
• XLogP: 3.99
• TPSA: 88.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.70
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2-fluoro-4-iodoanilino)-N-[(3S)-pyrrolidin-3-yl]oxyfuro[3,2-c]pyridine-2-carboxamide?

The IUPAC name of 7-chloro-3-(2-fluoro-4-iodoanilino)-N-[(3S)-pyrrolidin-3-yl]oxyfuro[3,2-c]pyridine-2-carboxamide (CID 59704746) is 7-chloro-3-(2-fluoro-4-iodoanilino)-N-[(3S)-pyrrolidin-3-yl]oxyfuro[3,2-c]pyridine-2-carboxamide.

What is the SMILES notation for 7-chloro-3-(2-fluoro-4-iodoanilino)-N-[(3S)-pyrrolidin-3-yl]oxyfuro[3,2-c]pyridine-2-carboxamide?

The canonical SMILES for 7-chloro-3-(2-fluoro-4-iodoanilino)-N-[(3S)-pyrrolidin-3-yl]oxyfuro[3,2-c]pyridine-2-carboxamide is O=C(NO[C@H]1CCNC1)c1oc2c(Cl)cncc2c1Nc1ccc(I)cc1F.

What is the InChIKey of 7-chloro-3-(2-fluoro-4-iodoanilino)-N-[(3S)-pyrrolidin-3-yl]oxyfuro[3,2-c]pyridine-2-carboxamide?

The InChIKey is MXTXYFYQDUYXJL-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15ClFIN4O3/c19-12-8-23-7-11-15(24-14-2-1-9(21)5-13(14)20)17(27-16(11)12)18(26)25-28-10-3-4-22-6-10/h1-2,5,7-8,10,22,24H,3-4,6H2,(H,25,26)/t10-/m0/s1.

What are the key properties of 7-chloro-3-(2-fluoro-4-iodoanilino)-N-[(3S)-pyrrolidin-3-yl]oxyfuro[3,2-c]pyridine-2-carboxamide?

7-chloro-3-(2-fluoro-4-iodoanilino)-N-[(3S)-pyrrolidin-3-yl]oxyfuro[3,2-c]pyridine-2-carboxamide has a molecular weight of 516.70 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-3-(2-fluoro-4-iodoanilino)-N-[(3S)-pyrrolidin-3-yl]oxyfuro[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 59704746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).