2,4-dimethyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide

C18H20N6O — CID 129357834

IUPAC2,4-dimethyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
SMILESCc1ccc(C(=O)N[C@H]2CCN(c3ccc4nncn4n3)C2)c(C)c1
InChIInChI=1S/C18H20N6O/c1-12-3-4-15(13(2)9-12)18(25)20-14-7-8-23(10-14)17-6-5-16-21-19-11-24(16)22-17/h3-6,9,11,14H,7-8,10H2,1-2H3,(H,20,25)/t14-/m0/s1
InChIKeyXAJVYQXMVAXPAL-AWEZNQCLSA-N
MW336.40 g/mol
LogP1.75
Rot. Bonds3

About 2,4-dimethyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide

2,4-dimethyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide (PubChem CID 129357834) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 2,4-dimethyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
PubChem CID129357834
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name2,4-dimethyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
SMILESCc1ccc(C(=O)N[C@H]2CCN(c3ccc4nncn4n3)C2)c(C)c1
InChIInChI=1S/C18H20N6O/c1-12-3-4-15(13(2)9-12)18(25)20-14-7-8-23(10-14)17-6-5-16-21-19-11-24(16)22-17/h3-6,9,11,14H,7-8,10H2,1-2H3,(H,20,25)/t14-/m0/s1
InChIKeyXAJVYQXMVAXPAL-AWEZNQCLSA-N
XLogP1.75
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
CID 129357131
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
4-bromo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 129356422
N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1H-indole-3-carboxamide
CID 119105652
N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]pyridine-3-carboxamide
CID 119105633
4-oxo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]chromene-2-carboxamide
CID 129355916
(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]pyrrolidine-3-carboxamide
CID 129357729
1-(2-chlorophenyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea
CID 121022910
2,2-dimethyl-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]propanamide
CID 163348995
2-(1,3-benzodioxol-5-yl)-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
CID 119105659
1-(2-methyl-1,3-benzothiazol-5-yl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea
CID 121022906

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide?
The IUPAC name of 2,4-dimethyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide (CID 129357834) is 2,4-dimethyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 2,4-dimethyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide?
The canonical SMILES for 2,4-dimethyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide is Cc1ccc(C(=O)N[C@H]2CCN(c3ccc4nncn4n3)C2)c(C)c1.
What is the InChIKey of 2,4-dimethyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide?
The InChIKey is XAJVYQXMVAXPAL-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N6O/c1-12-3-4-15(13(2)9-12)18(25)20-14-7-8-23(10-14)17-6-5-16-21-19-11-24(16)22-17/h3-6,9,11,14H,7-8,10H2,1-2H3,(H,20,25)/t14-/m0/s1.
What are the key properties of 2,4-dimethyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide?
2,4-dimethyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide has a molecular weight of 336.40 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 129357834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).