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

C17H17ClN6O — CID 39348001

IUPAC(3S)-N-(3-chlorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)[C@H]1CCCN(c2ccc3nncn3n2)C1
InChIInChI=1S/C17H17ClN6O/c18-13-4-1-5-14(9-13)20-17(25)12-3-2-8-23(10-12)16-7-6-15-21-19-11-24(15)22-16/h1,4-7,9,11-12H,2-3,8,10H2,(H,20,25)/t12-/m0/s1
InChIKeyMXLCNPRZGUSQQL-LBPRGKRZSA-N
MW356.82 g/mol
LogP2.63
Rot. Bonds3

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

(3S)-N-(3-chlorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide (PubChem CID 39348001) has the molecular formula C17H17ClN6O and a molecular weight of 356.82 g/mol. Its IUPAC name is (3S)-N-(3-chlorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-chlorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
PubChem CID39348001
Molecular FormulaC17H17ClN6O
Molecular Weight356.82 g/mol
Exact Mass356.12
IUPAC Name(3S)-N-(3-chlorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)[C@H]1CCCN(c2ccc3nncn3n2)C1
InChIInChI=1S/C17H17ClN6O/c18-13-4-1-5-14(9-13)20-17(25)12-3-2-8-23(10-12)16-7-6-15-21-19-11-24(15)22-16/h1,4-7,9,11-12H,2-3,8,10H2,(H,20,25)/t12-/m0/s1
InChIKeyMXLCNPRZGUSQQL-LBPRGKRZSA-N
XLogP2.63
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.82
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-N-(3-chlorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide with MolForge

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Related Compounds

(3S)-N-(3-chloro-4-methoxyphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39354463
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-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39352897
(3S)-N-(3-chlorophenyl)-1-quinoxalin-2-ylpiperidine-3-carboxamide
CID 92726481
(3R)-N-(3-chlorophenyl)-1-methylpiperidine-3-carboxamide
CID 96590610
N-(3-chlorophenyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 50806788
N-(3-chlorophenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 53107163
(3S)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39333662
N-(3-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 42653282
(3S)-N-(3-ethoxypropyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 92889475
N-[(2-methoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 42656095
(3S)-N-[(2-methoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39353040

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-chlorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-chlorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide (CID 39348001) is (3S)-N-(3-chlorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-chlorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-chlorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide is O=C(Nc1cccc(Cl)c1)[C@H]1CCCN(c2ccc3nncn3n2)C1.
What is the InChIKey of (3S)-N-(3-chlorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?
The InChIKey is MXLCNPRZGUSQQL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17ClN6O/c18-13-4-1-5-14(9-13)20-17(25)12-3-2-8-23(10-12)16-7-6-15-21-19-11-24(15)22-16/h1,4-7,9,11-12H,2-3,8,10H2,(H,20,25)/t12-/m0/s1.
What are the key properties of (3S)-N-(3-chlorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?
(3S)-N-(3-chlorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide has a molecular weight of 356.82 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-chlorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide is sourced from PubChem (CID 39348001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).