N-[6-[[6-(2,5-dihydroxypyrrol-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide

C20H16N8O3S — CID 136653144

About N-[6-[[6-(2,5-dihydroxypyrrol-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide

N-[6-[[6-(2,5-dihydroxypyrrol-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide (PubChem CID 136653144) has the molecular formula C20H16N8O3S and a molecular weight of 448.47 g/mol. Its IUPAC name is N-[6-[[6-(2,5-dihydroxypyrrol-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[6-[[6-(2,5-dihydroxypyrrol-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
• PubChem CID: 136653144
• Molecular Formula: C20H16N8O3S
• Molecular Weight: 448.47 g/mol
• Exact Mass: 448.11
• IUPAC Name: N-[6-[[6-(2,5-dihydroxypyrrol-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
• SMILES: O=C(Nc1cn2nc(Sc3nnc4ccc(-n5c(O)ccc5O)cn34)ccc2n1)C1CC1
• InChI: InChI=1S/C20H16N8O3S/c29-17-7-8-18(30)28(17)12-3-4-15-23-24-20(26(15)9-12)32-16-6-5-14-21-13(10-27(14)25-16)22-19(31)11-1-2-11/h3-11,29-30H,1-2H2,(H,22,31)
• InChIKey: GFBRRNGTZPPDFV-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 134.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.47
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[6-[[6-(2,5-dihydroxypyrrol-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?

The IUPAC name of N-[6-[[6-(2,5-dihydroxypyrrol-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide (CID 136653144) is N-[6-[[6-(2,5-dihydroxypyrrol-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[6-[[6-(2,5-dihydroxypyrrol-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[6-[[6-(2,5-dihydroxypyrrol-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide is O=C(Nc1cn2nc(Sc3nnc4ccc(-n5c(O)ccc5O)cn34)ccc2n1)C1CC1.

What is the InChIKey of N-[6-[[6-(2,5-dihydroxypyrrol-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?

The InChIKey is GFBRRNGTZPPDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N8O3S/c29-17-7-8-18(30)28(17)12-3-4-15-23-24-20(26(15)9-12)32-16-6-5-14-21-13(10-27(14)25-16)22-19(31)11-1-2-11/h3-11,29-30H,1-2H2,(H,22,31).

What are the key properties of N-[6-[[6-(2,5-dihydroxypyrrol-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?

N-[6-[[6-(2,5-dihydroxypyrrol-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide has a molecular weight of 448.47 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[6-(2,5-dihydroxypyrrol-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 136653144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).