N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide

C19H18F3N7O — CID 126921555

IUPACN-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(NCC1CN(c2ccc3nnc(C4CC4)n3n2)C1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C19H18F3N7O/c20-19(21,22)14-4-3-13(8-23-14)18(30)24-7-11-9-28(10-11)16-6-5-15-25-26-17(12-1-2-12)29(15)27-16/h3-6,8,11-12H,1-2,7,9-10H2,(H,24,30)
InChIKeyPBHMVRWOVOOPRH-UHFFFAOYSA-N
MW417.40 g/mol
LogP2.28
Rot. Bonds5

About N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide

N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 126921555) has the molecular formula C19H18F3N7O and a molecular weight of 417.40 g/mol. Its IUPAC name is N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID126921555
Molecular FormulaC19H18F3N7O
Molecular Weight417.40 g/mol
Exact Mass417.15
IUPAC NameN-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(NCC1CN(c2ccc3nnc(C4CC4)n3n2)C1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C19H18F3N7O/c20-19(21,22)14-4-3-13(8-23-14)18(30)24-7-11-9-28(10-11)16-6-5-15-25-26-17(12-1-2-12)29(15)27-16/h3-6,8,11-12H,1-2,7,9-10H2,(H,24,30)
InChIKeyPBHMVRWOVOOPRH-UHFFFAOYSA-N
XLogP2.28
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-1H-pyrazole-4-carboxamide
CID 126921987
N-[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 126921971
1-cyclopropyl-N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]ethanamine
CID 126921642
N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-1-methylimidazole-4-sulfonamide
CID 126921587
N-[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 126921969
N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]pyrrolidine-1-sulfonamide
CID 126921588
N-[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]oxetan-3-amine
CID 126922094
N-[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-5-methylpyrimidin-2-amine
CID 126922071
1-[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 126921649
N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 91632186
2-[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]cyclohexan-1-ol
CID 126922083
N-[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]pyrimidin-4-amine
CID 126922070

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 126921555) is N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide is O=C(NCC1CN(c2ccc3nnc(C4CC4)n3n2)C1)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is PBHMVRWOVOOPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N7O/c20-19(21,22)14-4-3-13(8-23-14)18(30)24-7-11-9-28(10-11)16-6-5-15-25-26-17(12-1-2-12)29(15)27-16/h3-6,8,11-12H,1-2,7,9-10H2,(H,24,30).
What are the key properties of N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 417.40 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 126921555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).