2-[1-[(4-fluoro-3-methylphenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-fluoro-3-(trifluoromethyl)benzaldehyde;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C46H53F5N10O5 — CID 159456223

About 2-[1-[(4-fluoro-3-methylphenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-fluoro-3-(trifluoromethyl)benzaldehyde;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[1-[(4-fluoro-3-methylphenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-fluoro-3-(trifluoromethyl)benzaldehyde;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 159456223) has the molecular formula C46H53F5N10O5 and a molecular weight of 920.98 g/mol. Its IUPAC name is 2-[1-[(4-fluoro-3-methylphenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-fluoro-3-(trifluoromethyl)benzaldehyde;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 2-[1-[(4-fluoro-3-methylphenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-fluoro-3-(trifluoromethyl)benzaldehyde;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• PubChem CID: 159456223
• Molecular Formula: C46H53F5N10O5
• Molecular Weight: 920.98 g/mol
• Exact Mass: 920.41
• IUPAC Name: 2-[1-[(4-fluoro-3-methylphenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-fluoro-3-(trifluoromethyl)benzaldehyde;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• SMILES: CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.Cc1cc(CN2CC(C)C(c3nn4c(C5CCOCC5)ncc4c(=O)[nH]3)C2)ccc1F.O=Cc1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C23H28FN5O2.C15H21N5O2.C8H4F4O/c1-14-9-16(3-4-19(14)24)12-28-11-15(2)18(13-28)21-26-23(30)20-10-25-22(29(20)27-21)17-5-7-31-8-6-17;1-9-6-16-7-11(9)13-18-15(21)12-8-17-14(20(12)19-13)10-2-4-22-5-3-10;9-7-2-1-5(4-13)3-6(7)8(10,11)12/h3-4,9-10,15,17-18H,5-8,11-13H2,1-2H3,(H,26,27,30);8-11,16H,2-7H2,1H3,(H,18,19,21);1-4H
• InChIKey: LTZUOIMLXOZTAL-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 176.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.98
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluoro-3-methylphenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-fluoro-3-(trifluoromethyl)benzaldehyde;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The IUPAC name of 2-[1-[(4-fluoro-3-methylphenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-fluoro-3-(trifluoromethyl)benzaldehyde;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 159456223) is 2-[1-[(4-fluoro-3-methylphenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-fluoro-3-(trifluoromethyl)benzaldehyde;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 2-[1-[(4-fluoro-3-methylphenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-fluoro-3-(trifluoromethyl)benzaldehyde;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 2-[1-[(4-fluoro-3-methylphenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-fluoro-3-(trifluoromethyl)benzaldehyde;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.Cc1cc(CN2CC(C)C(c3nn4c(C5CCOCC5)ncc4c(=O)[nH]3)C2)ccc1F.O=Cc1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of 2-[1-[(4-fluoro-3-methylphenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-fluoro-3-(trifluoromethyl)benzaldehyde;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The InChIKey is LTZUOIMLXOZTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2.C15H21N5O2.C8H4F4O/c1-14-9-16(3-4-19(14)24)12-28-11-15(2)18(13-28)21-26-23(30)20-10-25-22(29(20)27-21)17-5-7-31-8-6-17;1-9-6-16-7-11(9)13-18-15(21)12-8-17-14(20(12)19-13)10-2-4-22-5-3-10;9-7-2-1-5(4-13)3-6(7)8(10,11)12/h3-4,9-10,15,17-18H,5-8,11-13H2,1-2H3,(H,26,27,30);8-11,16H,2-7H2,1H3,(H,18,19,21);1-4H.

What are the key properties of 2-[1-[(4-fluoro-3-methylphenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-fluoro-3-(trifluoromethyl)benzaldehyde;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

2-[1-[(4-fluoro-3-methylphenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-fluoro-3-(trifluoromethyl)benzaldehyde;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 920.98 g/mol, XLogP of 6.29, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(4-fluoro-3-methylphenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-fluoro-3-(trifluoromethyl)benzaldehyde;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 159456223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).