N-(oxolan-2-ylmethyl)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyrrolidine-1-carboxamide

C17H21F3N6O3 — CID 154581410

IUPACN-(oxolan-2-ylmethyl)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyrrolidine-1-carboxamide
SMILESO=C(NCC1CCCO1)N1CCC(COc2ccc3nnc(C(F)(F)F)n3n2)C1
InChIInChI=1S/C17H21F3N6O3/c18-17(19,20)15-23-22-13-3-4-14(24-26(13)15)29-10-11-5-6-25(9-11)16(27)21-8-12-2-1-7-28-12/h3-4,11-12H,1-2,5-10H2,(H,21,27)
InChIKeyIVFFKTFSTOHJIZ-UHFFFAOYSA-N
MW414.39 g/mol
LogP1.73
Rot. Bonds5

About N-(oxolan-2-ylmethyl)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyrrolidine-1-carboxamide

N-(oxolan-2-ylmethyl)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyrrolidine-1-carboxamide (PubChem CID 154581410) has the molecular formula C17H21F3N6O3 and a molecular weight of 414.39 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyrrolidine-1-carboxamide
PubChem CID154581410
Molecular FormulaC17H21F3N6O3
Molecular Weight414.39 g/mol
Exact Mass414.16
IUPAC NameN-(oxolan-2-ylmethyl)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyrrolidine-1-carboxamide
SMILESO=C(NCC1CCCO1)N1CCC(COc2ccc3nnc(C(F)(F)F)n3n2)C1
InChIInChI=1S/C17H21F3N6O3/c18-17(19,20)15-23-22-13-3-4-14(24-26(13)15)29-10-11-5-6-25(9-11)16(27)21-8-12-2-1-7-28-12/h3-4,11-12H,1-2,5-10H2,(H,21,27)
InChIKeyIVFFKTFSTOHJIZ-UHFFFAOYSA-N
XLogP1.73
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(oxolan-2-ylmethyl)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyrrolidine-1-carboxamide with MolForge

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Related Compounds

3-[(6-chloropyrazin-2-yl)oxymethyl]-N-(oxolan-2-ylmethyl)azetidine-1-carboxamide
CID 172905081
N-(oxolan-2-ylmethyl)-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidine-1-carboxamide
CID 139028928
4-[(3-methyl-6-oxopyridazin-1-yl)methyl]-N-(oxolan-2-ylmethyl)piperidine-1-carboxamide
CID 126863858
N-(oxolan-2-ylmethyl)-4-[(6-oxopyrimidin-1-yl)methyl]piperidine-1-carboxamide
CID 126944737
4-methyl-N-(oxolan-2-ylmethyl)piperidine-1-carboxamide
CID 75864044
(3R)-3-(4-methyl-1,2,4-triazol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carboxamide
CID 95129687
(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-1-carboxamide
CID 129429998
6-[3-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yloxymethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 155975075
N-[[(2R)-oxolan-2-yl]methyl]-4-(pyridin-2-ylmethoxy)piperidine-1-carboxamide
CID 121496359
N-(oxolan-2-ylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19530729
(2R)-N-[[(2R)-oxolan-2-yl]methyl]-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide
CID 31611934
4-[(3,5-dimethylpiperidin-1-yl)methyl]-N-(oxolan-2-ylmethyl)piperidine-1-carboxamide
CID 50809703

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyrrolidine-1-carboxamide (CID 154581410) is N-(oxolan-2-ylmethyl)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyrrolidine-1-carboxamide is O=C(NCC1CCCO1)N1CCC(COc2ccc3nnc(C(F)(F)F)n3n2)C1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyrrolidine-1-carboxamide?
The InChIKey is IVFFKTFSTOHJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O3/c18-17(19,20)15-23-22-13-3-4-14(24-26(13)15)29-10-11-5-6-25(9-11)16(27)21-8-12-2-1-7-28-12/h3-4,11-12H,1-2,5-10H2,(H,21,27).
What are the key properties of N-(oxolan-2-ylmethyl)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyrrolidine-1-carboxamide?
N-(oxolan-2-ylmethyl)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyrrolidine-1-carboxamide has a molecular weight of 414.39 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 154581410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).