4-[[[3-(fluoromethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid

C24H22F4N8O4 — CID 143548017

About 4-[[[3-(fluoromethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid

4-[[[3-(fluoromethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 143548017) has the molecular formula C24H22F4N8O4 and a molecular weight of 562.48 g/mol. Its IUPAC name is 4-[[[3-(fluoromethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[[3-(fluoromethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• PubChem CID: 143548017
• Molecular Formula: C24H22F4N8O4
• Molecular Weight: 562.48 g/mol
• Exact Mass: 562.17
• IUPAC Name: 4-[[[3-(fluoromethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(c2cc(CF)cc(OC)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1
• InChI: InChI=1S/C22H21FN8O2.C2HF3O2/c1-33-17-10-13(12-23)9-15(11-17)18(28-16-5-3-14(4-6-16)19(24)25)20-29-22(32)31(30-20)21-26-7-2-8-27-21;3-2(4,5)1(6)7/h2-11,18,28H,12H2,1H3,(H3,24,25)(H,29,30,32);(H,6,7)
• InChIKey: GIJHEPCGRNWPSR-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 184.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.48
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(fluoromethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[[3-(fluoromethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 143548017) is 4-[[[3-(fluoromethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[[3-(fluoromethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[[3-(fluoromethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(c2cc(CF)cc(OC)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1.

What is the InChIKey of 4-[[[3-(fluoromethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The InChIKey is GIJHEPCGRNWPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN8O2.C2HF3O2/c1-33-17-10-13(12-23)9-15(11-17)18(28-16-5-3-14(4-6-16)19(24)25)20-29-22(32)31(30-20)21-26-7-2-8-27-21;3-2(4,5)1(6)7/h2-11,18,28H,12H2,1H3,(H3,24,25)(H,29,30,32);(H,6,7).

What are the key properties of 4-[[[3-(fluoromethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

4-[[[3-(fluoromethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 562.48 g/mol, XLogP of 2.95, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[3-(fluoromethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 143548017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).