[2-carbamimidoyl-5-[[(S)-[3-(hydroxymethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] 2,2,2-trifluoroacetate

C24H21F3N8O5 — CID 140522365

About [2-carbamimidoyl-5-[[(S)-[3-(hydroxymethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] 2,2,2-trifluoroacetate

[2-carbamimidoyl-5-[[(S)-[3-(hydroxymethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] 2,2,2-trifluoroacetate (PubChem CID 140522365) has the molecular formula C24H21F3N8O5 and a molecular weight of 558.48 g/mol. Its IUPAC name is [2-carbamimidoyl-5-[[(S)-[3-(hydroxymethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-carbamimidoyl-5-[[(S)-[3-(hydroxymethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 140522365
• Molecular Formula: C24H21F3N8O5
• Molecular Weight: 558.48 g/mol
• Exact Mass: 558.16
• IUPAC Name: [2-carbamimidoyl-5-[[(S)-[3-(hydroxymethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] 2,2,2-trifluoroacetate
• SMILES: [H]/N=C(\N)c1ccc(N[C@@H](c2cc(CO)cc(OC)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1OC(=O)C(F)(F)F
• InChI: InChI=1S/C24H21F3N8O5/c1-39-15-8-12(11-36)7-13(9-15)18(20-33-23(38)35(34-20)22-30-5-2-6-31-22)32-14-3-4-16(19(28)29)17(10-14)40-21(37)24(25,26)27/h2-10,18,32,36H,11H2,1H3,(H3,28,29)(H,33,34,38)/t18-/m0/s1
• InChIKey: AZHJOQMLZZWIDQ-SFHVURJKSA-N
• XLogP: 1.80
• TPSA: 194.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.48
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 [2-carbamimidoyl-5-[[(S)-[3-(hydroxymethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-carbamimidoyl-5-[[(S)-[3-(hydroxymethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] 2,2,2-trifluoroacetate (CID 140522365) is [2-carbamimidoyl-5-[[(S)-[3-(hydroxymethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-carbamimidoyl-5-[[(S)-[3-(hydroxymethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-carbamimidoyl-5-[[(S)-[3-(hydroxymethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] 2,2,2-trifluoroacetate is [H]/N=C(\N)c1ccc(N[C@@H](c2cc(CO)cc(OC)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1OC(=O)C(F)(F)F.

What is the InChIKey of [2-carbamimidoyl-5-[[(S)-[3-(hydroxymethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] 2,2,2-trifluoroacetate?

The InChIKey is AZHJOQMLZZWIDQ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H21F3N8O5/c1-39-15-8-12(11-36)7-13(9-15)18(20-33-23(38)35(34-20)22-30-5-2-6-31-22)32-14-3-4-16(19(28)29)17(10-14)40-21(37)24(25,26)27/h2-10,18,32,36H,11H2,1H3,(H3,28,29)(H,33,34,38)/t18-/m0/s1.

What are the key properties of [2-carbamimidoyl-5-[[(S)-[3-(hydroxymethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] 2,2,2-trifluoroacetate?

[2-carbamimidoyl-5-[[(S)-[3-(hydroxymethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 558.48 g/mol, XLogP of 1.80, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-carbamimidoyl-5-[[(S)-[3-(hydroxymethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140522365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).