N-[3-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]oxolane-2-carboxamide

C18H17F3N6O2 — CID 47982105

IUPACN-[3-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESO=C(Nc1cccc(CNc2ccc3nnc(C(F)(F)F)n3n2)c1)C1CCCO1
InChIInChI=1S/C18H17F3N6O2/c19-18(20,21)17-25-24-15-7-6-14(26-27(15)17)22-10-11-3-1-4-12(9-11)23-16(28)13-5-2-8-29-13/h1,3-4,6-7,9,13H,2,5,8,10H2,(H,22,26)(H,23,28)
InChIKeyAIRXLVCHNQECQA-UHFFFAOYSA-N
MW406.37 g/mol
LogP2.87
Rot. Bonds5

About N-[3-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]oxolane-2-carboxamide

N-[3-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]oxolane-2-carboxamide (PubChem CID 47982105) has the molecular formula C18H17F3N6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is N-[3-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]oxolane-2-carboxamide
PubChem CID47982105
Molecular FormulaC18H17F3N6O2
Molecular Weight406.37 g/mol
Exact Mass406.14
IUPAC NameN-[3-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESO=C(Nc1cccc(CNc2ccc3nnc(C(F)(F)F)n3n2)c1)C1CCCO1
InChIInChI=1S/C18H17F3N6O2/c19-18(20,21)17-25-24-15-7-6-14(26-27(15)17)22-10-11-3-1-4-12(9-11)23-16(28)13-5-2-8-29-13/h1,3-4,6-7,9,13H,2,5,8,10H2,(H,22,26)(H,23,28)
InChIKeyAIRXLVCHNQECQA-UHFFFAOYSA-N
XLogP2.87
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]oxolane-2-carboxamide with MolForge

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Related Compounds

3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 51300733
N-[3-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 47982074
6-[[3-(oxolane-2-carbonylamino)phenyl]methylamino]pyridine-2-carboxylic acid
CID 122047903
N-[3-(methylaminomethyl)phenyl]oxolane-2-carboxamide
CID 43601839
4-[[3-(oxolane-2-carbonylamino)phenyl]methylcarbamoyl]benzoic acid
CID 119182538
(2S)-N-[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7027817
(2R)-N-[3-[[(3,5-dichloro-2-pyridinyl)amino]methyl]phenyl]oxolane-2-carboxamide
CID 100663858
N-[3-[[2-(2,2,2-trifluoroethoxy)propanoylamino]methyl]phenyl]oxolane-2-carboxamide
CID 47898268
N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]oxolane-2-carboxamide
CID 43971585
N-[[3-(oxolane-2-carbonylamino)phenyl]methyl]pyrrolidine-3-carboxamide
CID 119752027
N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111083043
(2R)-N-[3-[(4-cyano-2-fluoroanilino)methyl]phenyl]oxolane-2-carboxamide
CID 52855519

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]oxolane-2-carboxamide (CID 47982105) is N-[3-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]oxolane-2-carboxamide is O=C(Nc1cccc(CNc2ccc3nnc(C(F)(F)F)n3n2)c1)C1CCCO1.
What is the InChIKey of N-[3-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]oxolane-2-carboxamide?
The InChIKey is AIRXLVCHNQECQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O2/c19-18(20,21)17-25-24-15-7-6-14(26-27(15)17)22-10-11-3-1-4-12(9-11)23-16(28)13-5-2-8-29-13/h1,3-4,6-7,9,13H,2,5,8,10H2,(H,22,26)(H,23,28).
What are the key properties of N-[3-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]oxolane-2-carboxamide?
N-[3-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]oxolane-2-carboxamide has a molecular weight of 406.37 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 47982105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).