1-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylurea

C30H37FN6O5S — CID 135698237

IUPAC1-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylurea
SMILESCCCCCCC(CC)c1nc(C)c2c(=O)[nH]c(-c3cc(NC(=O)NS(=O)(=O)c4ccc(F)cc4)ccc3OCC)nn12
InChIInChI=1S/C30H37FN6O5S/c1-5-8-9-10-11-20(6-2)28-32-19(4)26-29(38)34-27(35-37(26)28)24-18-22(14-17-25(24)42-7-3)33-30(39)36-43(40,41)23-15-12-21(31)13-16-23/h12-18,20H,5-11H2,1-4H3,(H2,33,36,39)(H,34,35,38)
InChIKeyLTDJGIBVRPWQCN-UHFFFAOYSA-N
MW612.73 g/mol
LogP5.91
Rot. Bonds13

About 1-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylurea

1-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylurea (PubChem CID 135698237) has the molecular formula C30H37FN6O5S and a molecular weight of 612.73 g/mol. Its IUPAC name is 1-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylurea.

Molecular Properties

Compound Name1-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylurea
PubChem CID135698237
Molecular FormulaC30H37FN6O5S
Molecular Weight612.73 g/mol
Exact Mass612.25
IUPAC Name1-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylurea
SMILESCCCCCCC(CC)c1nc(C)c2c(=O)[nH]c(-c3cc(NC(=O)NS(=O)(=O)c4ccc(F)cc4)ccc3OCC)nn12
InChIInChI=1S/C30H37FN6O5S/c1-5-8-9-10-11-20(6-2)28-32-19(4)26-29(38)34-27(35-37(26)28)24-18-22(14-17-25(24)42-7-3)33-30(39)36-43(40,41)23-15-12-21(31)13-16-23/h12-18,20H,5-11H2,1-4H3,(H2,33,36,39)(H,34,35,38)
InChIKeyLTDJGIBVRPWQCN-UHFFFAOYSA-N
XLogP5.91
TPSA147.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylurea?
The IUPAC name of 1-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylurea (CID 135698237) is 1-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylurea.
What is the SMILES notation for 1-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylurea?
The canonical SMILES for 1-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylurea is CCCCCCC(CC)c1nc(C)c2c(=O)[nH]c(-c3cc(NC(=O)NS(=O)(=O)c4ccc(F)cc4)ccc3OCC)nn12.
What is the InChIKey of 1-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylurea?
The InChIKey is LTDJGIBVRPWQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN6O5S/c1-5-8-9-10-11-20(6-2)28-32-19(4)26-29(38)34-27(35-37(26)28)24-18-22(14-17-25(24)42-7-3)33-30(39)36-43(40,41)23-15-12-21(31)13-16-23/h12-18,20H,5-11H2,1-4H3,(H2,33,36,39)(H,34,35,38).
What are the key properties of 1-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylurea?
1-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylurea has a molecular weight of 612.73 g/mol, XLogP of 5.91, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylurea is sourced from PubChem (CID 135698237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).