2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-ol

C20H14F2N8O — CID 44553017

IUPAC2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-ol
SMILESCn1cc(-c2ccc3nnc(C(F)(F)c4cccc(-c5ncc(O)cn5)c4)n3n2)cn1
InChIInChI=1S/C20H14F2N8O/c1-29-11-13(8-25-29)16-5-6-17-26-27-19(30(17)28-16)20(21,22)14-4-2-3-12(7-14)18-23-9-15(31)10-24-18/h2-11,31H,1H3
InChIKeyYTLWXBQASGNSRS-UHFFFAOYSA-N
MW420.38 g/mol
LogP2.83
Rot. Bonds4

About 2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-ol

2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-ol (PubChem CID 44553017) has the molecular formula C20H14F2N8O and a molecular weight of 420.38 g/mol. Its IUPAC name is 2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-ol.

Molecular Properties

Compound Name2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-ol
PubChem CID44553017
Molecular FormulaC20H14F2N8O
Molecular Weight420.38 g/mol
Exact Mass420.13
IUPAC Name2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-ol
SMILESCn1cc(-c2ccc3nnc(C(F)(F)c4cccc(-c5ncc(O)cn5)c4)n3n2)cn1
InChIInChI=1S/C20H14F2N8O/c1-29-11-13(8-25-29)16-5-6-17-26-27-19(30(17)28-16)20(21,22)14-4-2-3-12(7-14)18-23-9-15(31)10-24-18/h2-11,31H,1H3
InChIKeyYTLWXBQASGNSRS-UHFFFAOYSA-N
XLogP2.83
TPSA106.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-ol?
The IUPAC name of 2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-ol (CID 44553017) is 2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-ol.
What is the SMILES notation for 2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-ol?
The canonical SMILES for 2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-ol is Cn1cc(-c2ccc3nnc(C(F)(F)c4cccc(-c5ncc(O)cn5)c4)n3n2)cn1.
What is the InChIKey of 2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-ol?
The InChIKey is YTLWXBQASGNSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N8O/c1-29-11-13(8-25-29)16-5-6-17-26-27-19(30(17)28-16)20(21,22)14-4-2-3-12(7-14)18-23-9-15(31)10-24-18/h2-11,31H,1H3.
What are the key properties of 2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-ol?
2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-ol has a molecular weight of 420.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-ol is sourced from PubChem (CID 44553017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).