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

C42H48F6N14O5 — CID 159558200

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-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-(trifluoromethyl)pyrimidine-2-carbaldehyde

2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-(trifluoromethyl)pyrimidine-2-carbaldehyde (PubChem CID 159558200) has the molecular formula C42H48F6N14O5 and a molecular weight of 942.93 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-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-(trifluoromethyl)pyrimidine-2-carbaldehyde.

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-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-(trifluoromethyl)pyrimidine-2-carbaldehyde
• PubChem CID: 159558200
• Molecular Formula: C42H48F6N14O5
• Molecular Weight: 942.93 g/mol
• Exact Mass: 942.38
• 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-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-(trifluoromethyl)pyrimidine-2-carbaldehyde
• SMILES: CC1CN(Cc2nccc(C(F)(F)F)n2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.O=Cc1nccc(C(F)(F)F)n1
• InChI: InChI=1S/C21H24F3N7O2.C15H21N5O2.C6H3F3N2O/c1-12-9-30(11-17-25-5-2-16(27-17)21(22,23)24)10-14(12)18-28-20(32)15-8-26-19(31(15)29-18)13-3-6-33-7-4-13;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;7-6(8,9)4-1-2-10-5(3-12)11-4/h2,5,8,12-14H,3-4,6-7,9-11H2,1H3,(H,28,29,32);8-11,16H,2-7H2,1H3,(H,18,19,21);1-3H
• InChIKey: MGGLYZKQRUGJAN-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 228.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.93
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-(trifluoromethyl)pyrimidine-2-carbaldehyde?

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-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-(trifluoromethyl)pyrimidine-2-carbaldehyde (CID 159558200) 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-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-(trifluoromethyl)pyrimidine-2-carbaldehyde.

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-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-(trifluoromethyl)pyrimidine-2-carbaldehyde?

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-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-(trifluoromethyl)pyrimidine-2-carbaldehyde is CC1CN(Cc2nccc(C(F)(F)F)n2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.O=Cc1nccc(C(F)(F)F)n1.

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-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-(trifluoromethyl)pyrimidine-2-carbaldehyde?

The InChIKey is MGGLYZKQRUGJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O2.C15H21N5O2.C6H3F3N2O/c1-12-9-30(11-17-25-5-2-16(27-17)21(22,23)24)10-14(12)18-28-20(32)15-8-26-19(31(15)29-18)13-3-6-33-7-4-13;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;7-6(8,9)4-1-2-10-5(3-12)11-4/h2,5,8,12-14H,3-4,6-7,9-11H2,1H3,(H,28,29,32);8-11,16H,2-7H2,1H3,(H,18,19,21);1-3H.

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-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-(trifluoromethyl)pyrimidine-2-carbaldehyde?

2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-(trifluoromethyl)pyrimidine-2-carbaldehyde has a molecular weight of 942.93 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 17 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-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-(trifluoromethyl)pyrimidine-2-carbaldehyde is sourced from PubChem (CID 159558200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).