acetic acid;4-[2-[4-(cyanomethoxy)-3-fluoro-5-methoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide

C26H25FN8O5 — CID 137159428

About acetic acid;4-[2-[4-(cyanomethoxy)-3-fluoro-5-methoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide

acetic acid;4-[2-[4-(cyanomethoxy)-3-fluoro-5-methoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide (PubChem CID 137159428) has the molecular formula C26H25FN8O5 and a molecular weight of 548.54 g/mol. Its IUPAC name is acetic acid;4-[2-[4-(cyanomethoxy)-3-fluoro-5-methoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: acetic acid;4-[2-[4-(cyanomethoxy)-3-fluoro-5-methoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide
• PubChem CID: 137159428
• Molecular Formula: C26H25FN8O5
• Molecular Weight: 548.54 g/mol
• Exact Mass: 548.19
• IUPAC Name: acetic acid;4-[2-[4-(cyanomethoxy)-3-fluoro-5-methoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide
• SMILES: CC(=O)O.[H]/N=C(\N)c1ccc(CC(c2cc(F)c(OCC#N)c(OC)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1
• InChI: InChI=1S/C24H21FN8O3.C2H4O2/c1-35-19-13-16(12-18(25)20(19)36-10-7-26)17(11-14-3-5-15(6-4-14)21(27)28)22-31-24(34)33(32-22)23-29-8-2-9-30-23;1-2(3)4/h2-6,8-9,12-13,17H,10-11H2,1H3,(H3,27,28)(H,31,32,34);1H3,(H,3,4)
• InChIKey: SPFCJXDIOWPZBR-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 205.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.54
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 acetic acid;4-[2-[4-(cyanomethoxy)-3-fluoro-5-methoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide?

The IUPAC name of acetic acid;4-[2-[4-(cyanomethoxy)-3-fluoro-5-methoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide (CID 137159428) is acetic acid;4-[2-[4-(cyanomethoxy)-3-fluoro-5-methoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide.

What is the SMILES notation for acetic acid;4-[2-[4-(cyanomethoxy)-3-fluoro-5-methoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide?

The canonical SMILES for acetic acid;4-[2-[4-(cyanomethoxy)-3-fluoro-5-methoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide is CC(=O)O.[H]/N=C(\N)c1ccc(CC(c2cc(F)c(OCC#N)c(OC)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1.

What is the InChIKey of acetic acid;4-[2-[4-(cyanomethoxy)-3-fluoro-5-methoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide?

The InChIKey is SPFCJXDIOWPZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN8O3.C2H4O2/c1-35-19-13-16(12-18(25)20(19)36-10-7-26)17(11-14-3-5-15(6-4-14)21(27)28)22-31-24(34)33(32-22)23-29-8-2-9-30-23;1-2(3)4/h2-6,8-9,12-13,17H,10-11H2,1H3,(H3,27,28)(H,31,32,34);1H3,(H,3,4).

What are the key properties of acetic acid;4-[2-[4-(cyanomethoxy)-3-fluoro-5-methoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide?

acetic acid;4-[2-[4-(cyanomethoxy)-3-fluoro-5-methoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide has a molecular weight of 548.54 g/mol, XLogP of 2.15, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-[2-[4-(cyanomethoxy)-3-fluoro-5-methoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide is sourced from PubChem (CID 137159428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).