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

C31H29ClFN9O8 — CID 162242906

About 3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;3-carbamoyl-5-[[(1S)-5-methoxycarbonyl-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;3-carbamoyl-5-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride (PubChem CID 162242906) has the molecular formula C31H29ClFN9O8 and a molecular weight of 710.08 g/mol. Its IUPAC name is 3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;3-carbamoyl-5-[[(1S)-5-methoxycarbonyl-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;3-carbamoyl-5-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
• PubChem CID: 162242906
• Molecular Formula: C31H29ClFN9O8
• Molecular Weight: 710.08 g/mol
• Exact Mass: 709.18
• IUPAC Name: 3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;3-carbamoyl-5-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
• SMILES: COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)O)n2nnc(C(N)=O)c2n1.Cl.NCc1ccc(F)c(CNc2c(N)c(=O)c2=O)c1
• InChI: InChI=1S/C19H16N6O6.C12H12FN3O2.ClH/c1-31-19(30)9-2-4-10-8(6-9)3-5-11(10)22-17(27)12-7-13(18(28)29)25-16(21-12)14(15(20)26)23-24-25;13-8-2-1-6(4-14)3-7(8)5-16-10-9(15)11(17)12(10)18;/h2,4,6-7,11H,3,5H2,1H3,(H2,20,26)(H,22,27)(H,28,29);1-3,16H,4-5,14-15H2;1H/t11-;;/m0../s1
• InChIKey: VMNLINZBFUEZJJ-IDMXKUIJSA-N
• XLogP: 0.62
• TPSA: 277.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.08
LogP ≤ 5	0.62
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;3-carbamoyl-5-[[(1S)-5-methoxycarbonyl-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;3-carbamoyl-5-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride (CID 162242906) is 3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;3-carbamoyl-5-[[(1S)-5-methoxycarbonyl-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;3-carbamoyl-5-[[(1S)-5-methoxycarbonyl-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;3-carbamoyl-5-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride is COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)O)n2nnc(C(N)=O)c2n1.Cl.NCc1ccc(F)c(CNc2c(N)c(=O)c2=O)c1.

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

The InChIKey is VMNLINZBFUEZJJ-IDMXKUIJSA-N. The full InChI is InChI=1S/C19H16N6O6.C12H12FN3O2.ClH/c1-31-19(30)9-2-4-10-8(6-9)3-5-11(10)22-17(27)12-7-13(18(28)29)25-16(21-12)14(15(20)26)23-24-25;13-8-2-1-6(4-14)3-7(8)5-16-10-9(15)11(17)12(10)18;/h2,4,6-7,11H,3,5H2,1H3,(H2,20,26)(H,22,27)(H,28,29);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;3-carbamoyl-5-[[(1S)-5-methoxycarbonyl-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;3-carbamoyl-5-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride has a molecular weight of 710.08 g/mol, XLogP of 0.62, 9 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;3-carbamoyl-5-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride is sourced from PubChem (CID 162242906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).