(3S)-N-(2,4-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide

C20H24N6O3 — CID 39315199

IUPAC(3S)-N-(2,4-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CCCN(c3ccc4nnc(C)n4n3)C2)c(OC)c1
InChIInChI=1S/C20H24N6O3/c1-13-22-23-18-8-9-19(24-26(13)18)25-10-4-5-14(12-25)20(27)21-16-7-6-15(28-2)11-17(16)29-3/h6-9,11,14H,4-5,10,12H2,1-3H3,(H,21,27)/t14-/m0/s1
InChIKeyLTNMFTQWYXPNQR-AWEZNQCLSA-N
MW396.45 g/mol
LogP2.31
Rot. Bonds5

About (3S)-N-(2,4-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide

(3S)-N-(2,4-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide (PubChem CID 39315199) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is (3S)-N-(2,4-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,4-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
PubChem CID39315199
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name(3S)-N-(2,4-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CCCN(c3ccc4nnc(C)n4n3)C2)c(OC)c1
InChIInChI=1S/C20H24N6O3/c1-13-22-23-18-8-9-19(24-26(13)18)25-10-4-5-14(12-25)20(27)21-16-7-6-15(28-2)11-17(16)29-3/h6-9,11,14H,4-5,10,12H2,1-3H3,(H,21,27)/t14-/m0/s1
InChIKeyLTNMFTQWYXPNQR-AWEZNQCLSA-N
XLogP2.31
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3R)-N-(2,5-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39313049
N-(3-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 42653282
(3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 97161733
N-(2,5-dimethoxyphenyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118430
N-(2,4-dimethoxyphenyl)-1-methylpiperidine-3-carboxamide
CID 110860603
(3R)-N-(2,4-dimethoxyphenyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carboxamide
CID 95114780
N-(2-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 29133903
(3R)-N-cyclooctyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39310132
N-cyclooctyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 42653402
butyl 4-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carbonyl]amino]benzoate
CID 42655687
N-(5-chloro-2,4-dimethoxyphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 42656049
(3R)-N-(2,4-dimethoxyphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085918

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,4-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2,4-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide (CID 39315199) is (3S)-N-(2,4-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2,4-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2,4-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide is COc1ccc(NC(=O)[C@H]2CCCN(c3ccc4nnc(C)n4n3)C2)c(OC)c1.
What is the InChIKey of (3S)-N-(2,4-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?
The InChIKey is LTNMFTQWYXPNQR-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-13-22-23-18-8-9-19(24-26(13)18)25-10-4-5-14(12-25)20(27)21-16-7-6-15(28-2)11-17(16)29-3/h6-9,11,14H,4-5,10,12H2,1-3H3,(H,21,27)/t14-/m0/s1.
What are the key properties of (3S)-N-(2,4-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?
(3S)-N-(2,4-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,4-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide is sourced from PubChem (CID 39315199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).