N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

C20H25F3N8O — CID 55726371

IUPACN-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESCc1cc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)n(C(C)(C)C)n1
InChIInChI=1S/C20H25F3N8O/c1-12-11-16(31(27-12)19(2,3)4)24-17(32)13-7-9-29(10-8-13)15-6-5-14-25-26-18(20(21,22)23)30(14)28-15/h5-6,11,13H,7-10H2,1-4H3,(H,24,32)
InChIKeyAQXACOXBNJNDHB-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.26
Rot. Bonds3

About N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 55726371) has the molecular formula C20H25F3N8O and a molecular weight of 450.47 g/mol. Its IUPAC name is N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
PubChem CID55726371
Molecular FormulaC20H25F3N8O
Molecular Weight450.47 g/mol
Exact Mass450.21
IUPAC NameN-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESCc1cc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)n(C(C)(C)C)n1
InChIInChI=1S/C20H25F3N8O/c1-12-11-16(31(27-12)19(2,3)4)24-17(32)13-7-9-29(10-8-13)15-6-5-14-25-26-18(20(21,22)23)30(14)28-15/h5-6,11,13H,7-10H2,1-4H3,(H,24,32)
InChIKeyAQXACOXBNJNDHB-UHFFFAOYSA-N
XLogP3.26
TPSA93.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
N-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 41356585
N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 42160487
N-pyridin-4-yl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17472942
N-propan-2-yl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17451047
N-[4-(diethylamino)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 46567401
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 26017747
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-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 30037554
N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 52688740
N-[2-(diethylamino)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 29369092
N-[(1S,2R)-2-methylcyclohexyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 42160508

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The IUPAC name of N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 55726371) is N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is Cc1cc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)n(C(C)(C)C)n1.
What is the InChIKey of N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The InChIKey is AQXACOXBNJNDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N8O/c1-12-11-16(31(27-12)19(2,3)4)24-17(32)13-7-9-29(10-8-13)15-6-5-14-25-26-18(20(21,22)23)30(14)28-15/h5-6,11,13H,7-10H2,1-4H3,(H,24,32).
What are the key properties of N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide has a molecular weight of 450.47 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 55726371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).