N-(5-chloro-2,4-dimethoxyphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide

C19H21ClN6O3 — CID 42656049

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
SMILESCOc1cc(OC)c(NC(=O)C2CCCN(c3ccc4nncn4n3)C2)cc1Cl
InChIInChI=1S/C19H21ClN6O3/c1-28-15-9-16(29-2)14(8-13(15)20)22-19(27)12-4-3-7-25(10-12)18-6-5-17-23-21-11-26(17)24-18/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3,(H,22,27)
InChIKeyKZHFEWVETZEKLP-UHFFFAOYSA-N
MW416.87 g/mol
LogP2.65
Rot. Bonds5

About N-(5-chloro-2,4-dimethoxyphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide

N-(5-chloro-2,4-dimethoxyphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide (PubChem CID 42656049) has the molecular formula C19H21ClN6O3 and a molecular weight of 416.87 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
PubChem CID42656049
Molecular FormulaC19H21ClN6O3
Molecular Weight416.87 g/mol
Exact Mass416.14
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
SMILESCOc1cc(OC)c(NC(=O)C2CCCN(c3ccc4nncn4n3)C2)cc1Cl
InChIInChI=1S/C19H21ClN6O3/c1-28-15-9-16(29-2)14(8-13(15)20)22-19(27)12-4-3-7-25(10-12)18-6-5-17-23-21-11-26(17)24-18/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3,(H,22,27)
InChIKeyKZHFEWVETZEKLP-UHFFFAOYSA-N
XLogP2.65
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
(3S)-N-(3-chlorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39348001
(3R)-N-(2-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39352897
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
(3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 97161733
(3R)-N-(5-chloro-2,4-dimethoxyphenyl)-1-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 97414234
(3R)-N-(2,5-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39313049
(3S)-N-(2,4-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39315199
(3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39351137
(3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 39313401
(3S)-N-(3-ethoxypropyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 92889475

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide (CID 42656049) is N-(5-chloro-2,4-dimethoxyphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide is COc1cc(OC)c(NC(=O)C2CCCN(c3ccc4nncn4n3)C2)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?
The InChIKey is KZHFEWVETZEKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O3/c1-28-15-9-16(29-2)14(8-13(15)20)22-19(27)12-4-3-7-25(10-12)18-6-5-17-23-21-11-26(17)24-18/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3,(H,22,27).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?
N-(5-chloro-2,4-dimethoxyphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide has a molecular weight of 416.87 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide is sourced from PubChem (CID 42656049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).