6-(morpholin-4-ylmethyl)-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyridazin-3-amine

C21H19F3N8O2S — CID 147351593

IUPAC6-(morpholin-4-ylmethyl)-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyridazin-3-amine
SMILESFC(F)(F)c1nc(-c2ccc(CN(c3cnccn3)c3ccc(CN4CCOCC4)nn3)s2)no1
InChIInChI=1S/C21H19F3N8O2S/c22-21(23,24)20-27-19(30-34-20)16-3-2-15(35-16)13-32(18-11-25-5-6-26-18)17-4-1-14(28-29-17)12-31-7-9-33-10-8-31/h1-6,11H,7-10,12-13H2
InChIKeyDFMPQLPBLCQOJI-UHFFFAOYSA-N
MW504.50 g/mol
LogP3.57
Rot. Bonds7

About 6-(morpholin-4-ylmethyl)-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyridazin-3-amine

6-(morpholin-4-ylmethyl)-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyridazin-3-amine (PubChem CID 147351593) has the molecular formula C21H19F3N8O2S and a molecular weight of 504.50 g/mol. Its IUPAC name is 6-(morpholin-4-ylmethyl)-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyridazin-3-amine.

Molecular Properties

Compound Name6-(morpholin-4-ylmethyl)-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyridazin-3-amine
PubChem CID147351593
Molecular FormulaC21H19F3N8O2S
Molecular Weight504.50 g/mol
Exact Mass504.13
IUPAC Name6-(morpholin-4-ylmethyl)-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyridazin-3-amine
SMILESFC(F)(F)c1nc(-c2ccc(CN(c3cnccn3)c3ccc(CN4CCOCC4)nn3)s2)no1
InChIInChI=1S/C21H19F3N8O2S/c22-21(23,24)20-27-19(30-34-20)16-3-2-15(35-16)13-32(18-11-25-5-6-26-18)17-4-1-14(28-29-17)12-31-7-9-33-10-8-31/h1-6,11H,7-10,12-13H2
InChIKeyDFMPQLPBLCQOJI-UHFFFAOYSA-N
XLogP3.57
TPSA106.19 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.50
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 6-(morpholin-4-ylmethyl)-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyridazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(morpholin-4-ylmethyl)-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyridazin-3-amine?
The IUPAC name of 6-(morpholin-4-ylmethyl)-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyridazin-3-amine (CID 147351593) is 6-(morpholin-4-ylmethyl)-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyridazin-3-amine.
What is the SMILES notation for 6-(morpholin-4-ylmethyl)-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyridazin-3-amine?
The canonical SMILES for 6-(morpholin-4-ylmethyl)-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyridazin-3-amine is FC(F)(F)c1nc(-c2ccc(CN(c3cnccn3)c3ccc(CN4CCOCC4)nn3)s2)no1.
What is the InChIKey of 6-(morpholin-4-ylmethyl)-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyridazin-3-amine?
The InChIKey is DFMPQLPBLCQOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N8O2S/c22-21(23,24)20-27-19(30-34-20)16-3-2-15(35-16)13-32(18-11-25-5-6-26-18)17-4-1-14(28-29-17)12-31-7-9-33-10-8-31/h1-6,11H,7-10,12-13H2.
What are the key properties of 6-(morpholin-4-ylmethyl)-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyridazin-3-amine?
6-(morpholin-4-ylmethyl)-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyridazin-3-amine has a molecular weight of 504.50 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(morpholin-4-ylmethyl)-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyridazin-3-amine is sourced from PubChem (CID 147351593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).