1-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]-3-(2-hydroxyethyl)urea

C21H17FN8O2S — CID 59233154

IUPAC1-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]-3-(2-hydroxyethyl)urea
SMILESO=C(NCCO)Nc1cn2nc(Sc3nnc4ccc(-c5cccc(F)c5)cn34)ccc2n1
InChIInChI=1S/C21H17FN8O2S/c22-15-3-1-2-13(10-15)14-4-5-18-26-27-21(29(18)11-14)33-19-7-6-17-24-16(12-30(17)28-19)25-20(32)23-8-9-31/h1-7,10-12,31H,8-9H2,(H2,23,25,32)
InChIKeyOKXLMFWGHPQZEK-UHFFFAOYSA-N
MW464.49 g/mol
LogP2.84
Rot. Bonds6

About 1-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]-3-(2-hydroxyethyl)urea

1-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]-3-(2-hydroxyethyl)urea (PubChem CID 59233154) has the molecular formula C21H17FN8O2S and a molecular weight of 464.49 g/mol. Its IUPAC name is 1-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]-3-(2-hydroxyethyl)urea
PubChem CID59233154
Molecular FormulaC21H17FN8O2S
Molecular Weight464.49 g/mol
Exact Mass464.12
IUPAC Name1-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]-3-(2-hydroxyethyl)urea
SMILESO=C(NCCO)Nc1cn2nc(Sc3nnc4ccc(-c5cccc(F)c5)cn34)ccc2n1
InChIInChI=1S/C21H17FN8O2S/c22-15-3-1-2-13(10-15)14-4-5-18-26-27-21(29(18)11-14)33-19-7-6-17-24-16(12-30(17)28-19)25-20(32)23-8-9-31/h1-7,10-12,31H,8-9H2,(H2,23,25,32)
InChIKeyOKXLMFWGHPQZEK-UHFFFAOYSA-N
XLogP2.84
TPSA121.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]-3-(2-hydroxyethyl)urea (CID 59233154) is 1-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]-3-(2-hydroxyethyl)urea is O=C(NCCO)Nc1cn2nc(Sc3nnc4ccc(-c5cccc(F)c5)cn34)ccc2n1.
What is the InChIKey of 1-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]-3-(2-hydroxyethyl)urea?
The InChIKey is OKXLMFWGHPQZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN8O2S/c22-15-3-1-2-13(10-15)14-4-5-18-26-27-21(29(18)11-14)33-19-7-6-17-24-16(12-30(17)28-19)25-20(32)23-8-9-31/h1-7,10-12,31H,8-9H2,(H2,23,25,32).
What are the key properties of 1-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]-3-(2-hydroxyethyl)urea?
1-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]-3-(2-hydroxyethyl)urea has a molecular weight of 464.49 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 59233154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).