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

C26H29FN6O5S — CID 135604950

IUPAC1-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylurea
SMILESCCOc1ccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C26H29FN6O5S/c1-5-16(6-2)24-28-15(4)22-25(34)30-23(31-33(22)24)20-14-18(10-13-21(20)38-7-3)29-26(35)32-39(36,37)19-11-8-17(27)9-12-19/h8-14,16H,5-7H2,1-4H3,(H2,29,32,35)(H,30,31,34)
InChIKeyOWUZHVPDCJOTSU-UHFFFAOYSA-N
MW556.62 g/mol
LogP4.34
Rot. Bonds9

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

1-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylurea (PubChem CID 135604950) has the molecular formula C26H29FN6O5S and a molecular weight of 556.62 g/mol. Its IUPAC name is 1-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-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-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylurea
PubChem CID135604950
Molecular FormulaC26H29FN6O5S
Molecular Weight556.62 g/mol
Exact Mass556.19
IUPAC Name1-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylurea
SMILESCCOc1ccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C26H29FN6O5S/c1-5-16(6-2)24-28-15(4)22-25(34)30-23(31-33(22)24)20-14-18(10-13-21(20)38-7-3)29-26(35)32-39(36,37)19-11-8-17(27)9-12-19/h8-14,16H,5-7H2,1-4H3,(H2,29,32,35)(H,30,31,34)
InChIKeyOWUZHVPDCJOTSU-UHFFFAOYSA-N
XLogP4.34
TPSA147.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-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-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylurea (CID 135604950) is 1-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-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-4-oxo-7-pentan-3-yl-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-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylurea is CCOc1ccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1.
What is the InChIKey of 1-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylurea?
The InChIKey is OWUZHVPDCJOTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O5S/c1-5-16(6-2)24-28-15(4)22-25(34)30-23(31-33(22)24)20-14-18(10-13-21(20)38-7-3)29-26(35)32-39(36,37)19-11-8-17(27)9-12-19/h8-14,16H,5-7H2,1-4H3,(H2,29,32,35)(H,30,31,34).
What are the key properties of 1-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylurea?
1-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylurea has a molecular weight of 556.62 g/mol, XLogP of 4.34, 9 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-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylurea is sourced from PubChem (CID 135604950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).