6-[(3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C17H18F3N7 — CID 59149712

IUPAC6-[(3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESC[C@@H]1CN(c2ccc3nnc(C(F)(F)F)n3n2)CCN1Cc1ccncc1
InChIInChI=1S/C17H18F3N7/c1-12-10-26(9-8-25(12)11-13-4-6-21-7-5-13)15-3-2-14-22-23-16(17(18,19)20)27(14)24-15/h2-7,12H,8-11H2,1H3/t12-/m1/s1
InChIKeyUQSXTGOZWAGSOX-GFCCVEGCSA-N
MW377.37 g/mol
LogP2.25
Rot. Bonds3

About 6-[(3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[(3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 59149712) has the molecular formula C17H18F3N7 and a molecular weight of 377.37 g/mol. Its IUPAC name is 6-[(3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[(3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID59149712
Molecular FormulaC17H18F3N7
Molecular Weight377.37 g/mol
Exact Mass377.16
IUPAC Name6-[(3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESC[C@@H]1CN(c2ccc3nnc(C(F)(F)F)n3n2)CCN1Cc1ccncc1
InChIInChI=1S/C17H18F3N7/c1-12-10-26(9-8-25(12)11-13-4-6-21-7-5-13)15-3-2-14-22-23-16(17(18,19)20)27(14)24-15/h2-7,12H,8-11H2,1H3/t12-/m1/s1
InChIKeyUQSXTGOZWAGSOX-GFCCVEGCSA-N
XLogP2.25
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[(3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 59149712) is 6-[(3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[(3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[(3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is C[C@@H]1CN(c2ccc3nnc(C(F)(F)F)n3n2)CCN1Cc1ccncc1.
What is the InChIKey of 6-[(3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is UQSXTGOZWAGSOX-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18F3N7/c1-12-10-26(9-8-25(12)11-13-4-6-21-7-5-13)15-3-2-14-22-23-16(17(18,19)20)27(14)24-15/h2-7,12H,8-11H2,1H3/t12-/m1/s1.
What are the key properties of 6-[(3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[(3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 377.37 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 59149712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).