3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride

C30H26ClFN10O7 — CID 159789981

About 3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride

3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride (PubChem CID 159789981) has the molecular formula C30H26ClFN10O7 and a molecular weight of 693.05 g/mol. Its IUPAC name is 3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
• PubChem CID: 159789981
• Molecular Formula: C30H26ClFN10O7
• Molecular Weight: 693.05 g/mol
• Exact Mass: 692.17
• IUPAC Name: 3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
• SMILES: Cl.NCc1ccc(F)c(CNc2c(N)c(=O)c2=O)c1.O=C(N[C@H]1CCc2cc(-c3noc(=O)[nH]3)ccc21)c1cc(C(=O)O)n2nncc2n1
• InChI: InChI=1S/C18H13N7O5.C12H12FN3O2.ClH/c26-16(12-6-13(17(27)28)25-14(20-12)7-19-24-25)21-11-4-2-8-5-9(1-3-10(8)11)15-22-18(29)30-23-15;13-8-2-1-6(4-14)3-7(8)5-16-10-9(15)11(17)12(10)18;/h1,3,5-7,11H,2,4H2,(H,21,26)(H,27,28)(H,22,23,29);1-3,16H,4-5,14-15H2;1H/t11-;;/m0../s1
• InChIKey: ZSWQKDBQZYRQGW-IDMXKUIJSA-N
• XLogP: 1.08
• TPSA: 266.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.05
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride?

The IUPAC name of 3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride (CID 159789981) is 3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride.

What is the SMILES notation for 3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride?

The canonical SMILES for 3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride is Cl.NCc1ccc(F)c(CNc2c(N)c(=O)c2=O)c1.O=C(N[C@H]1CCc2cc(-c3noc(=O)[nH]3)ccc21)c1cc(C(=O)O)n2nncc2n1.

What is the InChIKey of 3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride?

The InChIKey is ZSWQKDBQZYRQGW-IDMXKUIJSA-N. The full InChI is InChI=1S/C18H13N7O5.C12H12FN3O2.ClH/c26-16(12-6-13(17(27)28)25-14(20-12)7-19-24-25)21-11-4-2-8-5-9(1-3-10(8)11)15-22-18(29)30-23-15;13-8-2-1-6(4-14)3-7(8)5-16-10-9(15)11(17)12(10)18;/h1,3,5-7,11H,2,4H2,(H,21,26)(H,27,28)(H,22,23,29);1-3,16H,4-5,14-15H2;1H/t11-;;/m0../s1.

What are the key properties of 3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride?

3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride has a molecular weight of 693.05 g/mol, XLogP of 1.08, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride is sourced from PubChem (CID 159789981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).