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

C18H22F3N9O — CID 154834996

IUPACN-[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
SMILESCCc1nc(C(C)NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)n[nH]1
InChIInChI=1S/C18H22F3N9O/c1-3-12-23-15(26-24-12)10(2)22-16(31)11-6-8-29(9-7-11)14-5-4-13-25-27-17(18(19,20)21)30(13)28-14/h4-5,10-11H,3,6-9H2,1-2H3,(H,22,31)(H,23,24,26)
InChIKeyXMHUALWFQGKFNV-UHFFFAOYSA-N
MW437.43 g/mol
LogP1.92
Rot. Bonds5

About 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

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 (PubChem CID 154834996) has the molecular formula C18H22F3N9O and a molecular weight of 437.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID154834996
Molecular FormulaC18H22F3N9O
Molecular Weight437.43 g/mol
Exact Mass437.19
IUPAC NameN-[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
SMILESCCc1nc(C(C)NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)n[nH]1
InChIInChI=1S/C18H22F3N9O/c1-3-12-23-15(26-24-12)10(2)22-16(31)11-6-8-29(9-7-11)14-5-4-13-25-27-17(18(19,20)21)30(13)28-14/h4-5,10-11H,3,6-9H2,1-2H3,(H,22,31)(H,23,24,26)
InChIKeyXMHUALWFQGKFNV-UHFFFAOYSA-N
XLogP1.92
TPSA116.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-propan-2-yl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17451047
N-[(1R)-1-phenylethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 42153408
N-(1-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 24625959
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-[2-(diethylamino)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 29369092
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-(diethylamino)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 46567401
N-[(1S,2R)-2-methylcyclohexyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 42160508
N-(2-phenylbutyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 46520982
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-(5-methyl-1,2-oxazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17492321

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nc(C(C)NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)n[nH]1.
What is the InChIKey of 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?
The InChIKey is XMHUALWFQGKFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N9O/c1-3-12-23-15(26-24-12)10(2)22-16(31)11-6-8-29(9-7-11)14-5-4-13-25-27-17(18(19,20)21)30(13)28-14/h4-5,10-11H,3,6-9H2,1-2H3,(H,22,31)(H,23,24,26).
What are the key properties of 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?
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 has a molecular weight of 437.43 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154834996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).