2-(1,3-benzodioxol-5-yl)-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide

C18H18N6O3 — CID 119105659

IUPAC2-(1,3-benzodioxol-5-yl)-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)NC1CCN(c2ccc3nncn3n2)C1
InChIInChI=1S/C18H18N6O3/c25-18(8-12-1-2-14-15(7-12)27-11-26-14)20-13-5-6-23(9-13)17-4-3-16-21-19-10-24(16)22-17/h1-4,7,10,13H,5-6,8-9,11H2,(H,20,25)
InChIKeyOBMQQEQBOJVYGO-UHFFFAOYSA-N
MW366.38 g/mol
LogP0.79
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide

2-(1,3-benzodioxol-5-yl)-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide (PubChem CID 119105659) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
PubChem CID119105659
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)NC1CCN(c2ccc3nncn3n2)C1
InChIInChI=1S/C18H18N6O3/c25-18(8-12-1-2-14-15(7-12)27-11-26-14)20-13-5-6-23(9-13)17-4-3-16-21-19-10-24(16)22-17/h1-4,7,10,13H,5-6,8-9,11H2,(H,20,25)
InChIKeyOBMQQEQBOJVYGO-UHFFFAOYSA-N
XLogP0.79
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-benzylsulfanyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
CID 129357972
2-(4-propan-2-ylsulfanylphenyl)-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
CID 129356833
2-phenoxy-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
CID 121022857
N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
CID 121022853
N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]furan-3-carboxamide
CID 129356285
2-chloro-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
CID 129357131
4-bromo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 129356422
2,4-dimethyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
CID 129357834
1-(pyridin-3-ylmethyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea
CID 121022905
N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]pyridine-3-carboxamide
CID 119105633
(1-benzylazetidin-3-yl) N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]carbamate
CID 129357289
1-(2-chlorophenyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea
CID 121022910

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide (CID 119105659) is 2-(1,3-benzodioxol-5-yl)-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide is O=C(Cc1ccc2c(c1)OCO2)NC1CCN(c2ccc3nncn3n2)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide?
The InChIKey is OBMQQEQBOJVYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3/c25-18(8-12-1-2-14-15(7-12)27-11-26-14)20-13-5-6-23(9-13)17-4-3-16-21-19-10-24(16)22-17/h1-4,7,10,13H,5-6,8-9,11H2,(H,20,25).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide has a molecular weight of 366.38 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 119105659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).