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

C23H21FN6O2S — CID 18562878

IUPACN-[2-[6-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccccc4F)nn23)cc1
InChIInChI=1S/C23H21FN6O2S/c1-15-6-8-16(9-7-15)23(32)25-13-12-20-28-27-19-10-11-22(29-30(19)20)33-14-21(31)26-18-5-3-2-4-17(18)24/h2-11H,12-14H2,1H3,(H,25,32)(H,26,31)
InChIKeyOHYJCZIMVKMIBG-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.28
Rot. Bonds8

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

N-[2-[6-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide (PubChem CID 18562878) has the molecular formula C23H21FN6O2S and a molecular weight of 464.53 g/mol. Its IUPAC name is N-[2-[6-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[6-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide
PubChem CID18562878
Molecular FormulaC23H21FN6O2S
Molecular Weight464.53 g/mol
Exact Mass464.14
IUPAC NameN-[2-[6-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccccc4F)nn23)cc1
InChIInChI=1S/C23H21FN6O2S/c1-15-6-8-16(9-7-15)23(32)25-13-12-20-28-27-19-10-11-22(29-30(19)20)33-14-21(31)26-18-5-3-2-4-17(18)24/h2-11H,12-14H2,1H3,(H,25,32)(H,26,31)
InChIKeyOHYJCZIMVKMIBG-UHFFFAOYSA-N
XLogP3.28
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.28
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-(2-fluoroanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[6-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide (CID 18562878) is N-[2-[6-[2-(2-fluoroanilino)-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-(2-fluoroanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[6-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccccc4F)nn23)cc1.
What is the InChIKey of N-[2-[6-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide?
The InChIKey is OHYJCZIMVKMIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2S/c1-15-6-8-16(9-7-15)23(32)25-13-12-20-28-27-19-10-11-22(29-30(19)20)33-14-21(31)26-18-5-3-2-4-17(18)24/h2-11H,12-14H2,1H3,(H,25,32)(H,26,31).
What are the key properties of N-[2-[6-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide?
N-[2-[6-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide has a molecular weight of 464.53 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 18562878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).