N-[2-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide

C24H23FN6O3S — CID 16819654

IUPACN-[2-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide
SMILESCCOc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(F)cc4)n3n2)cc1
InChIInChI=1S/C24H23FN6O3S/c1-2-34-19-9-7-18(8-10-19)27-22(32)15-35-23-12-11-20-28-29-21(31(20)30-23)13-14-26-24(33)16-3-5-17(25)6-4-16/h3-12H,2,13-15H2,1H3,(H,26,33)(H,27,32)
InChIKeyDYAHZENJKIMVJV-UHFFFAOYSA-N
MW494.55 g/mol
LogP3.37
Rot. Bonds10

About N-[2-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide

N-[2-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide (PubChem CID 16819654) has the molecular formula C24H23FN6O3S and a molecular weight of 494.55 g/mol. Its IUPAC name is N-[2-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide
PubChem CID16819654
Molecular FormulaC24H23FN6O3S
Molecular Weight494.55 g/mol
Exact Mass494.15
IUPAC NameN-[2-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide
SMILESCCOc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(F)cc4)n3n2)cc1
InChIInChI=1S/C24H23FN6O3S/c1-2-34-19-9-7-18(8-10-19)27-22(32)15-35-23-12-11-20-28-29-21(31(20)30-23)13-14-26-24(33)16-3-5-17(25)6-4-16/h3-12H,2,13-15H2,1H3,(H,26,33)(H,27,32)
InChIKeyDYAHZENJKIMVJV-UHFFFAOYSA-N
XLogP3.37
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide (CID 16819654) is N-[2-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide is CCOc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(F)cc4)n3n2)cc1.
What is the InChIKey of N-[2-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide?
The InChIKey is DYAHZENJKIMVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O3S/c1-2-34-19-9-7-18(8-10-19)27-22(32)15-35-23-12-11-20-28-29-21(31(20)30-23)13-14-26-24(33)16-3-5-17(25)6-4-16/h3-12H,2,13-15H2,1H3,(H,26,33)(H,27,32).
What are the key properties of N-[2-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide?
N-[2-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide has a molecular weight of 494.55 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 16819654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).