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

C17H18F3N7OS — CID 18280781

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESCc1nc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)sc1C
InChIInChI=1S/C17H18F3N7OS/c1-9-10(2)29-16(21-9)22-14(28)11-5-7-26(8-6-11)13-4-3-12-23-24-15(17(18,19)20)27(12)25-13/h3-4,11H,5-8H2,1-2H3,(H,21,22,28)
InChIKeyXPMGSOMFXGYJIY-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.07
Rot. Bonds3

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

N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 18280781) has the molecular formula C17H18F3N7OS and a molecular weight of 425.44 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
PubChem CID18280781
Molecular FormulaC17H18F3N7OS
Molecular Weight425.44 g/mol
Exact Mass425.12
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESCc1nc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)sc1C
InChIInChI=1S/C17H18F3N7OS/c1-9-10(2)29-16(21-9)22-14(28)11-5-7-26(8-6-11)13-4-3-12-23-24-15(17(18,19)20)27(12)25-13/h3-4,11H,5-8H2,1-2H3,(H,21,22,28)
InChIKeyXPMGSOMFXGYJIY-UHFFFAOYSA-N
XLogP3.07
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 18280781) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is Cc1nc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)sc1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The InChIKey is XPMGSOMFXGYJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N7OS/c1-9-10(2)29-16(21-9)22-14(28)11-5-7-26(8-6-11)13-4-3-12-23-24-15(17(18,19)20)27(12)25-13/h3-4,11H,5-8H2,1-2H3,(H,21,22,28).
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide has a molecular weight of 425.44 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 18280781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).