N-[2-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide

C24H23FN6O2S — CID 18562906

IUPACN-[2-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)NCc4ccc(F)cc4)nn23)cc1
InChIInChI=1S/C24H23FN6O2S/c1-16-2-6-18(7-3-16)24(33)26-13-12-21-29-28-20-10-11-23(30-31(20)21)34-15-22(32)27-14-17-4-8-19(25)9-5-17/h2-11H,12-15H2,1H3,(H,26,33)(H,27,32)
InChIKeyZHAIDEUFYADXQD-UHFFFAOYSA-N
MW478.55 g/mol
LogP2.95
Rot. Bonds9

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

N-[2-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide (PubChem CID 18562906) has the molecular formula C24H23FN6O2S and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[2-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide
PubChem CID18562906
Molecular FormulaC24H23FN6O2S
Molecular Weight478.55 g/mol
Exact Mass478.16
IUPAC NameN-[2-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)NCc4ccc(F)cc4)nn23)cc1
InChIInChI=1S/C24H23FN6O2S/c1-16-2-6-18(7-3-16)24(33)26-13-12-21-29-28-20-10-11-23(30-31(20)21)34-15-22(32)27-14-17-4-8-19(25)9-5-17/h2-11H,12-15H2,1H3,(H,26,33)(H,27,32)
InChIKeyZHAIDEUFYADXQD-UHFFFAOYSA-N
XLogP2.95
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide (CID 18562906) is N-[2-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)NCc4ccc(F)cc4)nn23)cc1.
What is the InChIKey of N-[2-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide?
The InChIKey is ZHAIDEUFYADXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2S/c1-16-2-6-18(7-3-16)24(33)26-13-12-21-29-28-20-10-11-23(30-31(20)21)34-15-22(32)27-14-17-4-8-19(25)9-5-17/h2-11H,12-15H2,1H3,(H,26,33)(H,27,32).
What are the key properties of N-[2-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide?
N-[2-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide has a molecular weight of 478.55 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 18562906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).