(2R)-3-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]butanoic acid

C16H22N6O3 — CID 119369237

IUPAC(2R)-3-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)C1CCN(c2ccc3nncn3n2)CC1)C(=O)O
InChIInChI=1S/C16H22N6O3/c1-10(2)14(16(24)25)18-15(23)11-5-7-21(8-6-11)13-4-3-12-19-17-9-22(12)20-13/h3-4,9-11,14H,5-8H2,1-2H3,(H,18,23)(H,24,25)/t14-/m1/s1
InChIKeyMXTCRDVRKLSCSU-CQSZACIVSA-N
MW346.39 g/mol
LogP0.57
Rot. Bonds5

About (2R)-3-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]butanoic acid

(2R)-3-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]butanoic acid (PubChem CID 119369237) has the molecular formula C16H22N6O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]butanoic acid
PubChem CID119369237
Molecular FormulaC16H22N6O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name(2R)-3-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)C1CCN(c2ccc3nncn3n2)CC1)C(=O)O
InChIInChI=1S/C16H22N6O3/c1-10(2)14(16(24)25)18-15(23)11-5-7-21(8-6-11)13-4-3-12-19-17-9-22(12)20-13/h3-4,9-11,14H,5-8H2,1-2H3,(H,18,23)(H,24,25)/t14-/m1/s1
InChIKeyMXTCRDVRKLSCSU-CQSZACIVSA-N
XLogP0.57
TPSA112.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-3-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 55582989
N-(6-methylheptan-2-yl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 46577267
N-(4-phenylbutan-2-yl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 42652793
N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 134022970
N-[(1S)-1-(4-ethoxyphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 35444619
N-[(2R)-1-(furan-2-yl)propan-2-yl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 92869993
N-(4-methylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 35439068
N-(2-amino-2-phenylethyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide;hydrochloride
CID 119528063
N-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 29132243
N'-(2-methylbenzoyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbohydrazide
CID 43057127
N-(3-phenylpropyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 29136292
N-(3-chloro-2-methylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 134022752

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]butanoic acid (CID 119369237) is (2R)-3-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]butanoic acid is CC(C)[C@@H](NC(=O)C1CCN(c2ccc3nncn3n2)CC1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]butanoic acid?
The InChIKey is MXTCRDVRKLSCSU-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22N6O3/c1-10(2)14(16(24)25)18-15(23)11-5-7-21(8-6-11)13-4-3-12-19-17-9-22(12)20-13/h3-4,9-11,14H,5-8H2,1-2H3,(H,18,23)(H,24,25)/t14-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]butanoic acid?
(2R)-3-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]butanoic acid has a molecular weight of 346.39 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119369237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).