6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]-4,4-difluorocyclohexane-1-carboxamide;(2,5-dioxocyclopentyl) 4,4-difluorocyclohexane-1-carboxylate

C74H91F6N15O8 — CID 159554183

About 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]-4,4-difluorocyclohexane-1-carboxamide;(2,5-dioxocyclopentyl) 4,4-difluorocyclohexane-1-carboxylate

6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]-4,4-difluorocyclohexane-1-carboxamide;(2,5-dioxocyclopentyl) 4,4-difluorocyclohexane-1-carboxylate (PubChem CID 159554183) has the molecular formula C74H91F6N15O8 and a molecular weight of 1432.63 g/mol. Its IUPAC name is 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]-4,4-difluorocyclohexane-1-carboxamide;(2,5-dioxocyclopentyl) 4,4-difluorocyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]-4,4-difluorocyclohexane-1-carboxamide;(2,5-dioxocyclopentyl) 4,4-difluorocyclohexane-1-carboxylate
• PubChem CID: 159554183
• Molecular Formula: C74H91F6N15O8
• Molecular Weight: 1432.63 g/mol
• Exact Mass: 1431.71
• IUPAC Name: 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]-4,4-difluorocyclohexane-1-carboxamide;(2,5-dioxocyclopentyl) 4,4-difluorocyclohexane-1-carboxylate
• SMILES: CC1CN(Cc2ccccc2)CC1c1nn2c(C3CCC(F)(F)CC3)ncc2c(=O)[nH]1.CC1CN(Cc2ccccc2)CC1c1nnc(CN)c(=O)[nH]1.CC1CN(Cc2ccccc2)CC1c1nnc(CNC(=O)C2CCC(F)(F)CC2)c(=O)[nH]1.O=C(OC1C(=O)CCC1=O)C1CCC(F)(F)CC1
• InChI: InChI=1S/C23H29F2N5O2.C23H27F2N5O.C16H21N5O.C12H14F2O4/c1-15-12-30(13-16-5-3-2-4-6-16)14-18(15)20-27-22(32)19(28-29-20)11-26-21(31)17-7-9-23(24,25)10-8-17;1-15-12-29(13-16-5-3-2-4-6-16)14-18(15)20-27-22(31)19-11-26-21(30(19)28-20)17-7-9-23(24,25)10-8-17;1-11-8-21(9-12-5-3-2-4-6-12)10-13(11)15-18-16(22)14(7-17)19-20-15;13-12(14)5-3-7(4-6-12)11(17)18-10-8(15)1-2-9(10)16/h2-6,15,17-18H,7-14H2,1H3,(H,26,31)(H,27,29,32);2-6,11,15,17-18H,7-10,12-14H2,1H3,(H,27,28,31);2-6,11,13H,7-10,17H2,1H3,(H,18,20,22);7,10H,1-6H2
• InChIKey: MFTZFHZPJGEBGC-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 305.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1432.63
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]-4,4-difluorocyclohexane-1-carboxamide;(2,5-dioxocyclopentyl) 4,4-difluorocyclohexane-1-carboxylate?

The IUPAC name of 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]-4,4-difluorocyclohexane-1-carboxamide;(2,5-dioxocyclopentyl) 4,4-difluorocyclohexane-1-carboxylate (CID 159554183) is 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]-4,4-difluorocyclohexane-1-carboxamide;(2,5-dioxocyclopentyl) 4,4-difluorocyclohexane-1-carboxylate.

What is the SMILES notation for 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]-4,4-difluorocyclohexane-1-carboxamide;(2,5-dioxocyclopentyl) 4,4-difluorocyclohexane-1-carboxylate?

The canonical SMILES for 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]-4,4-difluorocyclohexane-1-carboxamide;(2,5-dioxocyclopentyl) 4,4-difluorocyclohexane-1-carboxylate is CC1CN(Cc2ccccc2)CC1c1nn2c(C3CCC(F)(F)CC3)ncc2c(=O)[nH]1.CC1CN(Cc2ccccc2)CC1c1nnc(CN)c(=O)[nH]1.CC1CN(Cc2ccccc2)CC1c1nnc(CNC(=O)C2CCC(F)(F)CC2)c(=O)[nH]1.O=C(OC1C(=O)CCC1=O)C1CCC(F)(F)CC1.

What is the InChIKey of 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]-4,4-difluorocyclohexane-1-carboxamide;(2,5-dioxocyclopentyl) 4,4-difluorocyclohexane-1-carboxylate?

The InChIKey is MFTZFHZPJGEBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N5O2.C23H27F2N5O.C16H21N5O.C12H14F2O4/c1-15-12-30(13-16-5-3-2-4-6-16)14-18(15)20-27-22(32)19(28-29-20)11-26-21(31)17-7-9-23(24,25)10-8-17;1-15-12-29(13-16-5-3-2-4-6-16)14-18(15)20-27-22(31)19-11-26-21(30(19)28-20)17-7-9-23(24,25)10-8-17;1-11-8-21(9-12-5-3-2-4-6-12)10-13(11)15-18-16(22)14(7-17)19-20-15;13-12(14)5-3-7(4-6-12)11(17)18-10-8(15)1-2-9(10)16/h2-6,15,17-18H,7-14H2,1H3,(H,26,31)(H,27,29,32);2-6,11,15,17-18H,7-10,12-14H2,1H3,(H,27,28,31);2-6,11,13H,7-10,17H2,1H3,(H,18,20,22);7,10H,1-6H2.

What are the key properties of 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]-4,4-difluorocyclohexane-1-carboxamide;(2,5-dioxocyclopentyl) 4,4-difluorocyclohexane-1-carboxylate?

6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]-4,4-difluorocyclohexane-1-carboxamide;(2,5-dioxocyclopentyl) 4,4-difluorocyclohexane-1-carboxylate has a molecular weight of 1432.63 g/mol, XLogP of 9.30, 16 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]-4,4-difluorocyclohexane-1-carboxamide;(2,5-dioxocyclopentyl) 4,4-difluorocyclohexane-1-carboxylate is sourced from PubChem (CID 159554183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).