1-[4-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone

C14H15F5N6O — CID 133429694

IUPAC1-[4-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC(CNc2ccc3nnc(C(F)F)n3n2)CC1)C(F)(F)F
InChIInChI=1S/C14H15F5N6O/c15-11(16)12-22-21-10-2-1-9(23-25(10)12)20-7-8-3-5-24(6-4-8)13(26)14(17,18)19/h1-2,8,11H,3-7H2,(H,20,23)
InChIKeyZSKHMARMGWKMPY-UHFFFAOYSA-N
MW378.31 g/mol
LogP2.27
Rot. Bonds4

About 1-[4-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 133429694) has the molecular formula C14H15F5N6O and a molecular weight of 378.31 g/mol. Its IUPAC name is 1-[4-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID133429694
Molecular FormulaC14H15F5N6O
Molecular Weight378.31 g/mol
Exact Mass378.12
IUPAC Name1-[4-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC(CNc2ccc3nnc(C(F)F)n3n2)CC1)C(F)(F)F
InChIInChI=1S/C14H15F5N6O/c15-11(16)12-22-21-10-2-1-9(23-25(10)12)20-7-8-3-5-24(6-4-8)13(26)14(17,18)19/h1-2,8,11H,3-7H2,(H,20,23)
InChIKeyZSKHMARMGWKMPY-UHFFFAOYSA-N
XLogP2.27
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 133429694) is 1-[4-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCC(CNc2ccc3nnc(C(F)F)n3n2)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is ZSKHMARMGWKMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F5N6O/c15-11(16)12-22-21-10-2-1-9(23-25(10)12)20-7-8-3-5-24(6-4-8)13(26)14(17,18)19/h1-2,8,11H,3-7H2,(H,20,23).
What are the key properties of 1-[4-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 378.31 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 133429694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).