2-[4-methyl-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;pyridine-2-carboxylic acid

C₄₂H₅₀N₁₂O₇ — CID 159544058

About 2-[4-methyl-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;pyridine-2-carboxylic acid

2-[4-methyl-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;pyridine-2-carboxylic acid (PubChem CID 159544058) has the molecular formula C₄₂H₅₀N₁₂O₇ and a molecular weight of 834.94 g/mol. Its IUPAC name is 2-[4-methyl-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-methyl-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;pyridine-2-carboxylic acid
• PubChem CID: 159544058
• Molecular Formula: C₄₂H₅₀N₁₂O₇
• Molecular Weight: 834.94 g/mol
• Exact Mass: 834.39
• IUPAC Name: 2-[4-methyl-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;pyridine-2-carboxylic acid
• SMILES: CC1CN(C(=O)c2ccccn2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.O=C(O)c1ccccn1
• InChI: InChI=1S/C21H24N6O3.C15H21N5O2.C6H5NO2/c1-13-11-26(21(29)16-4-2-3-7-22-16)12-15(13)18-24-20(28)17-10-23-19(27(17)25-18)14-5-8-30-9-6-14;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;8-6(9)5-3-1-2-4-7-5/h2-4,7,10,13-15H,5-6,8-9,11-12H2,1H3,(H,24,25,28);8-11,16H,2-7H2,1H3,(H,18,19,21);1-4H,(H,8,9)
• InChIKey: MEOOGANRZSPDPU-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 239.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.94
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;pyridine-2-carboxylic acid?

The IUPAC name of 2-[4-methyl-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;pyridine-2-carboxylic acid (CID 159544058) is 2-[4-methyl-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;pyridine-2-carboxylic acid.

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

The canonical SMILES for 2-[4-methyl-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;pyridine-2-carboxylic acid is CC1CN(C(=O)c2ccccn2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.O=C(O)c1ccccn1.

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

The InChIKey is MEOOGANRZSPDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3.C15H21N5O2.C6H5NO2/c1-13-11-26(21(29)16-4-2-3-7-22-16)12-15(13)18-24-20(28)17-10-23-19(27(17)25-18)14-5-8-30-9-6-14;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;8-6(9)5-3-1-2-4-7-5/h2-4,7,10,13-15H,5-6,8-9,11-12H2,1H3,(H,24,25,28);8-11,16H,2-7H2,1H3,(H,18,19,21);1-4H,(H,8,9).

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

2-[4-methyl-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;pyridine-2-carboxylic acid has a molecular weight of 834.94 g/mol, XLogP of 3.00, 6 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-methyl-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;pyridine-2-carboxylic acid is sourced from PubChem (CID 159544058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159544058 — identifiers, structure, computed properties (public domain)

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