Nafamostat

C₁₉H₁₇N₅O₂ — CID 4413

About Nafamostat

Nafamostat (PubChem CID 4413) has the molecular formula C₁₉H₁₇N₅O₂ and a molecular weight of 347.38 g/mol. Its IUPAC name is (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate.

Molecular Properties

• Compound Name: Nafamostat
• PubChem CID: 4413
• Molecular Formula: C₁₉H₁₇N₅O₂
• Molecular Weight: 347.38 g/mol
• Exact Mass: 347.14
• IUPAC Name: (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate
• SMILES: [H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1
• InChI: InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)
• InChIKey: MQQNFDZXWVTQEH-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 140.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.38
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Nafamostat?

The IUPAC name of Nafamostat (CID 4413) is (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate.

What is the SMILES notation for Nafamostat?

The canonical SMILES for Nafamostat is [H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1.

What is the InChIKey of Nafamostat?

The InChIKey is MQQNFDZXWVTQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24).

What are the key properties of Nafamostat?

Nafamostat has a molecular weight of 347.38 g/mol, XLogP of 2.25, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Nafamostat is sourced from PubChem (CID 4413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4413 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1867 — approved-drug record (CC BY-SA 4.0)

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