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

C22H19FN8O3S — CID 59233123

IUPAC1-(2,3-dihydroxypropyl)-3-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]urea
SMILESO=C(NCC(O)CO)Nc1cn2nc(Sc3nnc4ccc(-c5cccc(F)c5)cn34)ccc2n1
InChIInChI=1S/C22H19FN8O3S/c23-15-3-1-2-13(8-15)14-4-5-19-27-28-22(30(19)10-14)35-20-7-6-18-25-17(11-31(18)29-20)26-21(34)24-9-16(33)12-32/h1-8,10-11,16,32-33H,9,12H2,(H2,24,26,34)
InChIKeyHAHDNVZPRZCLMZ-UHFFFAOYSA-N
MW494.51 g/mol
LogP2.20
Rot. Bonds7

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

1-(2,3-dihydroxypropyl)-3-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]urea (PubChem CID 59233123) has the molecular formula C22H19FN8O3S and a molecular weight of 494.51 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-3-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]urea.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-3-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]urea
PubChem CID59233123
Molecular FormulaC22H19FN8O3S
Molecular Weight494.51 g/mol
Exact Mass494.13
IUPAC Name1-(2,3-dihydroxypropyl)-3-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]urea
SMILESO=C(NCC(O)CO)Nc1cn2nc(Sc3nnc4ccc(-c5cccc(F)c5)cn34)ccc2n1
InChIInChI=1S/C22H19FN8O3S/c23-15-3-1-2-13(8-15)14-4-5-19-27-28-22(30(19)10-14)35-20-7-6-18-25-17(11-31(18)29-20)26-21(34)24-9-16(33)12-32/h1-8,10-11,16,32-33H,9,12H2,(H2,24,26,34)
InChIKeyHAHDNVZPRZCLMZ-UHFFFAOYSA-N
XLogP2.20
TPSA141.97 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxypropyl)-3-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]urea?
The IUPAC name of 1-(2,3-dihydroxypropyl)-3-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]urea (CID 59233123) is 1-(2,3-dihydroxypropyl)-3-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]urea.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-3-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]urea?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-3-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]urea is O=C(NCC(O)CO)Nc1cn2nc(Sc3nnc4ccc(-c5cccc(F)c5)cn34)ccc2n1.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-3-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]urea?
The InChIKey is HAHDNVZPRZCLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN8O3S/c23-15-3-1-2-13(8-15)14-4-5-19-27-28-22(30(19)10-14)35-20-7-6-18-25-17(11-31(18)29-20)26-21(34)24-9-16(33)12-32/h1-8,10-11,16,32-33H,9,12H2,(H2,24,26,34).
What are the key properties of 1-(2,3-dihydroxypropyl)-3-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]urea?
1-(2,3-dihydroxypropyl)-3-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]urea has a molecular weight of 494.51 g/mol, XLogP of 2.20, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-3-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]urea is sourced from PubChem (CID 59233123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).