7-(4-ethoxybutan-2-yl)-2-[4-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C24H30F3N5O3 — CID 137196726

About 7-(4-ethoxybutan-2-yl)-2-[4-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one

7-(4-ethoxybutan-2-yl)-2-[4-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 137196726) has the molecular formula C24H30F3N5O3 and a molecular weight of 493.53 g/mol. Its IUPAC name is 7-(4-ethoxybutan-2-yl)-2-[4-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 7-(4-ethoxybutan-2-yl)-2-[4-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• PubChem CID: 137196726
• Molecular Formula: C24H30F3N5O3
• Molecular Weight: 493.53 g/mol
• Exact Mass: 493.23
• IUPAC Name: 7-(4-ethoxybutan-2-yl)-2-[4-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• SMILES: CCOCCC(C)c1ncc2c(=O)[nH]c(C3CN(Cc4ccc(OC(F)(F)F)cc4)CC3C)nn12
• InChI: InChI=1S/C24H30F3N5O3/c1-4-34-10-9-15(2)22-28-11-20-23(33)29-21(30-32(20)22)19-14-31(12-16(19)3)13-17-5-7-18(8-6-17)35-24(25,26)27/h5-8,11,15-16,19H,4,9-10,12-14H2,1-3H3,(H,29,30,33)
• InChIKey: JYZRFCKLRNFRBD-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 84.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.53
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(4-ethoxybutan-2-yl)-2-[4-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The IUPAC name of 7-(4-ethoxybutan-2-yl)-2-[4-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 137196726) is 7-(4-ethoxybutan-2-yl)-2-[4-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

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

The canonical SMILES for 7-(4-ethoxybutan-2-yl)-2-[4-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCOCCC(C)c1ncc2c(=O)[nH]c(C3CN(Cc4ccc(OC(F)(F)F)cc4)CC3C)nn12.

What is the InChIKey of 7-(4-ethoxybutan-2-yl)-2-[4-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The InChIKey is JYZRFCKLRNFRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O3/c1-4-34-10-9-15(2)22-28-11-20-23(33)29-21(30-32(20)22)19-14-31(12-16(19)3)13-17-5-7-18(8-6-17)35-24(25,26)27/h5-8,11,15-16,19H,4,9-10,12-14H2,1-3H3,(H,29,30,33).

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

7-(4-ethoxybutan-2-yl)-2-[4-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 493.53 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-ethoxybutan-2-yl)-2-[4-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137196726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).