6-methylpyridine-3-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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C44H53F3N12O5 — CID 159083791

About 6-methylpyridine-3-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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

6-methylpyridine-3-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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 159083791) has the molecular formula C44H53F3N12O5 and a molecular weight of 886.98 g/mol. Its IUPAC name is 6-methylpyridine-3-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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 6-methylpyridine-3-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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• PubChem CID: 159083791
• Molecular Formula: C44H53F3N12O5
• Molecular Weight: 886.98 g/mol
• Exact Mass: 886.42
• IUPAC Name: 6-methylpyridine-3-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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• SMILES: CC1CN(Cc2ccc(C(F)(F)F)nc2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.Cc1ccc(C=O)cn1
• InChI: InChI=1S/C22H25F3N6O2.C15H21N5O2.C7H7NO/c1-13-10-30(11-14-2-3-18(26-8-14)22(23,24)25)12-16(13)19-28-21(32)17-9-27-20(31(17)29-19)15-4-6-33-7-5-15;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;1-6-2-3-7(5-9)4-8-6/h2-3,8-9,13,15-16H,4-7,10-12H2,1H3,(H,28,29,32);8-11,16H,2-7H2,1H3,(H,18,19,21);2-5H,1H3
• InChIKey: KBEMVEPBWMGRIT-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 202.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.98
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methylpyridine-3-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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The IUPAC name of 6-methylpyridine-3-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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 159083791) is 6-methylpyridine-3-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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 6-methylpyridine-3-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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 6-methylpyridine-3-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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(Cc2ccc(C(F)(F)F)nc2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.Cc1ccc(C=O)cn1.

What is the InChIKey of 6-methylpyridine-3-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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The InChIKey is KBEMVEPBWMGRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O2.C15H21N5O2.C7H7NO/c1-13-10-30(11-14-2-3-18(26-8-14)22(23,24)25)12-16(13)19-28-21(32)17-9-27-20(31(17)29-19)15-4-6-33-7-5-15;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;1-6-2-3-7(5-9)4-8-6/h2-3,8-9,13,15-16H,4-7,10-12H2,1H3,(H,28,29,32);8-11,16H,2-7H2,1H3,(H,18,19,21);2-5H,1H3.

What are the key properties of 6-methylpyridine-3-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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

6-methylpyridine-3-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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 886.98 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methylpyridine-3-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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 159083791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).