6-[[1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C17H18F3N7O — CID 154580548

IUPAC6-[[1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCc1cnc(N2CCC(COc3ccc4nnc(C(F)(F)F)n4n3)C2)nc1
InChIInChI=1S/C17H18F3N7O/c1-2-11-7-21-16(22-8-11)26-6-5-12(9-26)10-28-14-4-3-13-23-24-15(17(18,19)20)27(13)25-14/h3-4,7-8,12H,2,5-6,9-10H2,1H3
InChIKeyODQYVCRFOHGUCE-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.40
Rot. Bonds5

About 6-[[1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[[1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 154580548) has the molecular formula C17H18F3N7O and a molecular weight of 393.37 g/mol. Its IUPAC name is 6-[[1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[[1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID154580548
Molecular FormulaC17H18F3N7O
Molecular Weight393.37 g/mol
Exact Mass393.15
IUPAC Name6-[[1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCc1cnc(N2CCC(COc3ccc4nnc(C(F)(F)F)n4n3)C2)nc1
InChIInChI=1S/C17H18F3N7O/c1-2-11-7-21-16(22-8-11)26-6-5-12(9-26)10-28-14-4-3-13-23-24-15(17(18,19)20)27(13)25-14/h3-4,7-8,12H,2,5-6,9-10H2,1H3
InChIKeyODQYVCRFOHGUCE-UHFFFAOYSA-N
XLogP2.40
TPSA81.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[[1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 154580548) is 6-[[1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[[1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[[1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is CCc1cnc(N2CCC(COc3ccc4nnc(C(F)(F)F)n4n3)C2)nc1.
What is the InChIKey of 6-[[1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is ODQYVCRFOHGUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N7O/c1-2-11-7-21-16(22-8-11)26-6-5-12(9-26)10-28-14-4-3-13-23-24-15(17(18,19)20)27(13)25-14/h3-4,7-8,12H,2,5-6,9-10H2,1H3.
What are the key properties of 6-[[1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[[1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 393.37 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 154580548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).