6-(aminomethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;formic acid

C24H24F3N5O4 — CID 175875290

About 6-(aminomethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;formic acid

6-(aminomethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;formic acid (PubChem CID 175875290) has the molecular formula C24H24F3N5O4 and a molecular weight of 503.48 g/mol. Its IUPAC name is 6-(aminomethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;formic acid.

Molecular Properties

• Compound Name: 6-(aminomethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;formic acid
• PubChem CID: 175875290
• Molecular Formula: C24H24F3N5O4
• Molecular Weight: 503.48 g/mol
• Exact Mass: 503.18
• IUPAC Name: 6-(aminomethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;formic acid
• SMILES: Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN)cc4C(F)(F)F)C3=O)c2)COC1.O=CO
• InChI: InChI=1S/C23H22F3N5O2.CH2O2/c1-30-13-28-29-20(30)8-22(11-33-12-22)15-3-2-4-16(7-15)31-10-18-17(21(31)32)5-14(9-27)6-19(18)23(24,25)26;2-1-3/h2-7,13H,8-12,27H2,1H3;1H,(H,2,3)
• InChIKey: WXRARSMCNXRDKW-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 123.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.48
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;formic acid?

The IUPAC name of 6-(aminomethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;formic acid (CID 175875290) is 6-(aminomethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;formic acid.

What is the SMILES notation for 6-(aminomethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;formic acid?

The canonical SMILES for 6-(aminomethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;formic acid is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN)cc4C(F)(F)F)C3=O)c2)COC1.O=CO.

What is the InChIKey of 6-(aminomethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;formic acid?

The InChIKey is WXRARSMCNXRDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2.CH2O2/c1-30-13-28-29-20(30)8-22(11-33-12-22)15-3-2-4-16(7-15)31-10-18-17(21(31)32)5-14(9-27)6-19(18)23(24,25)26;2-1-3/h2-7,13H,8-12,27H2,1H3;1H,(H,2,3).

What are the key properties of 6-(aminomethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;formic acid?

6-(aminomethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;formic acid has a molecular weight of 503.48 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(aminomethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;formic acid is sourced from PubChem (CID 175875290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).