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

C19H17F3N8OS — CID 55975816

IUPACN-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESO=C(Nc1cc(-c2cccs2)[nH]n1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C19H17F3N8OS/c20-19(21,22)18-27-26-15-3-4-16(28-30(15)18)29-7-5-11(6-8-29)17(31)23-14-10-12(24-25-14)13-2-1-9-32-13/h1-4,9-11H,5-8H2,(H2,23,24,25,31)
InChIKeyUCCPMEIDUXAZFS-UHFFFAOYSA-N
MW462.46 g/mol
LogP3.45
Rot. Bonds4

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

N-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 55975816) has the molecular formula C19H17F3N8OS and a molecular weight of 462.46 g/mol. Its IUPAC name is N-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
PubChem CID55975816
Molecular FormulaC19H17F3N8OS
Molecular Weight462.46 g/mol
Exact Mass462.12
IUPAC NameN-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESO=C(Nc1cc(-c2cccs2)[nH]n1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C19H17F3N8OS/c20-19(21,22)18-27-26-15-3-4-16(28-30(15)18)29-7-5-11(6-8-29)17(31)23-14-10-12(24-25-14)13-2-1-9-32-13/h1-4,9-11H,5-8H2,(H2,23,24,25,31)
InChIKeyUCCPMEIDUXAZFS-UHFFFAOYSA-N
XLogP3.45
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The IUPAC name of N-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 55975816) is N-(5-thiophen-2-yl-1H-pyrazol-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-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is O=C(Nc1cc(-c2cccs2)[nH]n1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1.
What is the InChIKey of N-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The InChIKey is UCCPMEIDUXAZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N8OS/c20-19(21,22)18-27-26-15-3-4-16(28-30(15)18)29-7-5-11(6-8-29)17(31)23-14-10-12(24-25-14)13-2-1-9-32-13/h1-4,9-11H,5-8H2,(H2,23,24,25,31).
What are the key properties of N-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
N-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide has a molecular weight of 462.46 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 55975816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).