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

C20H17F3N8OS — CID 22109529

IUPACN-(4-pyridin-2-yl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESO=C(Nc1nc(-c2ccccn2)cs1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C20H17F3N8OS/c21-20(22,23)18-28-27-15-4-5-16(29-31(15)18)30-9-6-12(7-10-30)17(32)26-19-25-14(11-33-19)13-3-1-2-8-24-13/h1-5,8,11-12H,6-7,9-10H2,(H,25,26,32)
InChIKeyBWMKNDVILRYBAU-UHFFFAOYSA-N
MW474.47 g/mol
LogP3.52
Rot. Bonds4

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

N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 22109529) has the molecular formula C20H17F3N8OS and a molecular weight of 474.47 g/mol. Its IUPAC name is N-(4-pyridin-2-yl-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-pyridin-2-yl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
PubChem CID22109529
Molecular FormulaC20H17F3N8OS
Molecular Weight474.47 g/mol
Exact Mass474.12
IUPAC NameN-(4-pyridin-2-yl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESO=C(Nc1nc(-c2ccccn2)cs1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C20H17F3N8OS/c21-20(22,23)18-28-27-15-4-5-16(29-31(15)18)30-9-6-12(7-10-30)17(32)26-19-25-14(11-33-19)13-3-1-2-8-24-13/h1-5,8,11-12H,6-7,9-10H2,(H,25,26,32)
InChIKeyBWMKNDVILRYBAU-UHFFFAOYSA-N
XLogP3.52
TPSA101.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(4-pyridin-2-yl-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-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 22109529) is N-(4-pyridin-2-yl-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-pyridin-2-yl-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-pyridin-2-yl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is O=C(Nc1nc(-c2ccccn2)cs1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1.
What is the InChIKey of N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The InChIKey is BWMKNDVILRYBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N8OS/c21-20(22,23)18-28-27-15-4-5-16(29-31(15)18)30-9-6-12(7-10-30)17(32)26-19-25-14(11-33-19)13-3-1-2-8-24-13/h1-5,8,11-12H,6-7,9-10H2,(H,25,26,32).
What are the key properties of N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
N-(4-pyridin-2-yl-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 474.47 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pyridin-2-yl-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 22109529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).