N-(1-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

C19H20F3N7O — CID 24625959

IUPACN-(1-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESCC(NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccccn1
InChIInChI=1S/C19H20F3N7O/c1-12(14-4-2-3-9-23-14)24-17(30)13-7-10-28(11-8-13)16-6-5-15-25-26-18(19(20,21)22)29(15)27-16/h2-6,9,12-13H,7-8,10-11H2,1H3,(H,24,30)
InChIKeyGGVQDORKOLZTAC-UHFFFAOYSA-N
MW419.41 g/mol
LogP2.63
Rot. Bonds4

About N-(1-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

N-(1-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 24625959) has the molecular formula C19H20F3N7O and a molecular weight of 419.41 g/mol. Its IUPAC name is N-(1-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
PubChem CID24625959
Molecular FormulaC19H20F3N7O
Molecular Weight419.41 g/mol
Exact Mass419.17
IUPAC NameN-(1-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESCC(NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccccn1
InChIInChI=1S/C19H20F3N7O/c1-12(14-4-2-3-9-23-14)24-17(30)13-7-10-28(11-8-13)16-6-5-15-25-26-18(19(20,21)22)29(15)27-16/h2-6,9,12-13H,7-8,10-11H2,1H3,(H,24,30)
InChIKeyGGVQDORKOLZTAC-UHFFFAOYSA-N
XLogP2.63
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-1-phenylethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 42153408
N-propan-2-yl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17451047
N-[1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 154834996
N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 46465623
N-[(1R)-1-(1-adamantyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 42160000
N-[(1S,2R)-2-methylcyclohexyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 42160508
N-[1-(furan-2-yl)propan-2-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 55614473
N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 31519600
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 55661871
N-pyridin-4-yl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17472942
pyridin-2-ylmethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 46562350
N-(2-phenylbutyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 46520982

Frequently Asked Questions

What is the IUPAC name of N-(1-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The IUPAC name of N-(1-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 24625959) is N-(1-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(1-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is CC(NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccccn1.
What is the InChIKey of N-(1-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The InChIKey is GGVQDORKOLZTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N7O/c1-12(14-4-2-3-9-23-14)24-17(30)13-7-10-28(11-8-13)16-6-5-15-25-26-18(19(20,21)22)29(15)27-16/h2-6,9,12-13H,7-8,10-11H2,1H3,(H,24,30).
What are the key properties of N-(1-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
N-(1-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide has a molecular weight of 419.41 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 24625959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).