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

C46H52F6N10O5 — CID 161039121

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

2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(trifluoromethyl)benzaldehyde (PubChem CID 161039121) has the molecular formula C46H52F6N10O5 and a molecular weight of 938.97 g/mol. Its IUPAC name is 2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(trifluoromethyl)benzaldehyde.

Molecular Properties

• Compound Name: 2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(trifluoromethyl)benzaldehyde
• PubChem CID: 161039121
• Molecular Formula: C46H52F6N10O5
• Molecular Weight: 938.97 g/mol
• Exact Mass: 938.40
• IUPAC Name: 2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(trifluoromethyl)benzaldehyde
• SMILES: CC1CN(Cc2ccccc2C(F)(F)F)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.O=Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H26F3N5O2.C15H21N5O2.C8H5F3O/c1-14-11-30(12-16-4-2-3-5-18(16)23(24,25)26)13-17(14)20-28-22(32)19-10-27-21(31(19)29-20)15-6-8-33-9-7-15;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;9-8(10,11)7-4-2-1-3-6(7)5-12/h2-5,10,14-15,17H,6-9,11-13H2,1H3,(H,28,29,32);8-11,16H,2-7H2,1H3,(H,18,19,21);1-5H
• InChIKey: UAQNMHYSWITINN-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 176.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.97
LogP ≤ 5	6.72
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-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(trifluoromethyl)benzaldehyde?

The IUPAC name of 2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(trifluoromethyl)benzaldehyde (CID 161039121) is 2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(trifluoromethyl)benzaldehyde.

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

The canonical SMILES for 2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(trifluoromethyl)benzaldehyde is CC1CN(Cc2ccccc2C(F)(F)F)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.O=Cc1ccccc1C(F)(F)F.

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

The InChIKey is UAQNMHYSWITINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O2.C15H21N5O2.C8H5F3O/c1-14-11-30(12-16-4-2-3-5-18(16)23(24,25)26)13-17(14)20-28-22(32)19-10-27-21(31(19)29-20)15-6-8-33-9-7-15;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;9-8(10,11)7-4-2-1-3-6(7)5-12/h2-5,10,14-15,17H,6-9,11-13H2,1H3,(H,28,29,32);8-11,16H,2-7H2,1H3,(H,18,19,21);1-5H.

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

2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(trifluoromethyl)benzaldehyde has a molecular weight of 938.97 g/mol, XLogP of 6.72, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 161039121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).