2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C31H38FN5O5S — CID 135769450

About 2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135769450) has the molecular formula C31H38FN5O5S and a molecular weight of 611.74 g/mol. Its IUPAC name is 2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• PubChem CID: 135769450
• Molecular Formula: C31H38FN5O5S
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.26
• IUPAC Name: 2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• SMILES: CCOc1ccc(S(=O)(=O)N2CCC(C(O)c3ccc(F)cc3)CC2)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1
• InChI: InChI=1S/C31H38FN5O5S/c1-5-20(6-2)30-33-19(4)27-31(39)34-29(35-37(27)30)25-18-24(12-13-26(25)42-7-3)43(40,41)36-16-14-22(15-17-36)28(38)21-8-10-23(32)11-9-21/h8-13,18,20,22,28,38H,5-7,14-17H2,1-4H3,(H,34,35,39)
• InChIKey: SZWQMLCKNQTMJI-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 129.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The IUPAC name of 2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135769450) is 2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCOc1ccc(S(=O)(=O)N2CCC(C(O)c3ccc(F)cc3)CC2)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1.

What is the InChIKey of 2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The InChIKey is SZWQMLCKNQTMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN5O5S/c1-5-20(6-2)30-33-19(4)27-31(39)34-29(35-37(27)30)25-18-24(12-13-26(25)42-7-3)43(40,41)36-16-14-22(15-17-36)28(38)21-8-10-23(32)11-9-21/h8-13,18,20,22,28,38H,5-7,14-17H2,1-4H3,(H,34,35,39).

What are the key properties of 2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 611.74 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135769450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).