4-[2-[2-fluoro-5-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-(5-oxo-1-pyridin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

C30H31F4N7O5 — CID 137078177

About 4-[2-[2-fluoro-5-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-(5-oxo-1-pyridin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

4-[2-[2-fluoro-5-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-(5-oxo-1-pyridin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 137078177) has the molecular formula C30H31F4N7O5 and a molecular weight of 645.61 g/mol. Its IUPAC name is 4-[2-[2-fluoro-5-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-(5-oxo-1-pyridin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[2-[2-fluoro-5-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-(5-oxo-1-pyridin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• PubChem CID: 137078177
• Molecular Formula: C30H31F4N7O5
• Molecular Weight: 645.61 g/mol
• Exact Mass: 645.23
• IUPAC Name: 4-[2-[2-fluoro-5-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-(5-oxo-1-pyridin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(c2nn(-c3ccccn3)c(=O)[nH]2)c2cc(OC)cc(OC3CCN(C)C3)c2F)cc1
• InChI: InChI=1S/C28H30FN7O3.C2HF3O2/c1-35-12-10-19(16-35)39-23-15-20(38-2)14-21(25(23)29)22(13-17-6-8-18(9-7-17)26(30)31)27-33-28(37)36(34-27)24-5-3-4-11-32-24;3-2(4,5)1(6)7/h3-9,11,14-15,19,22H,10,12-13,16H2,1-2H3,(H3,30,31)(H,33,34,37);(H,6,7)
• InChIKey: SUPVQHFZBRMURE-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 172.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.61
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
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-[2-[2-fluoro-5-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-(5-oxo-1-pyridin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[2-[2-fluoro-5-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-(5-oxo-1-pyridin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 137078177) is 4-[2-[2-fluoro-5-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-(5-oxo-1-pyridin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[2-[2-fluoro-5-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-(5-oxo-1-pyridin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[2-[2-fluoro-5-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-(5-oxo-1-pyridin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(c2nn(-c3ccccn3)c(=O)[nH]2)c2cc(OC)cc(OC3CCN(C)C3)c2F)cc1.

What is the InChIKey of 4-[2-[2-fluoro-5-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-(5-oxo-1-pyridin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The InChIKey is SUPVQHFZBRMURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O3.C2HF3O2/c1-35-12-10-19(16-35)39-23-15-20(38-2)14-21(25(23)29)22(13-17-6-8-18(9-7-17)26(30)31)27-33-28(37)36(34-27)24-5-3-4-11-32-24;3-2(4,5)1(6)7/h3-9,11,14-15,19,22H,10,12-13,16H2,1-2H3,(H3,30,31)(H,33,34,37);(H,6,7).

What are the key properties of 4-[2-[2-fluoro-5-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-(5-oxo-1-pyridin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

4-[2-[2-fluoro-5-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-(5-oxo-1-pyridin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 645.61 g/mol, XLogP of 3.48, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-fluoro-5-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-(5-oxo-1-pyridin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137078177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).