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

C25H25ClN6O2 — CID 50783184

IUPAC1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1ccccc1CNC(=O)C1CCN(c2ccc3nnc(-c4ccc(Cl)cc4)n3n2)CC1
InChIInChI=1S/C25H25ClN6O2/c1-34-21-5-3-2-4-19(21)16-27-25(33)18-12-14-31(15-13-18)23-11-10-22-28-29-24(32(22)30-23)17-6-8-20(26)9-7-17/h2-11,18H,12-16H2,1H3,(H,27,33)
InChIKeyGEPNPMYQWDZYHS-UHFFFAOYSA-N
MW476.97 g/mol
LogP3.99
Rot. Bonds6

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

1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide (PubChem CID 50783184) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
PubChem CID50783184
Molecular FormulaC25H25ClN6O2
Molecular Weight476.97 g/mol
Exact Mass476.17
IUPAC Name1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1ccccc1CNC(=O)C1CCN(c2ccc3nnc(-c4ccc(Cl)cc4)n3n2)CC1
InChIInChI=1S/C25H25ClN6O2/c1-34-21-5-3-2-4-19(21)16-27-25(33)18-12-14-31(15-13-18)23-11-10-22-28-29-24(32(22)30-23)17-6-8-20(26)9-7-17/h2-11,18H,12-16H2,1H3,(H,27,33)
InChIKeyGEPNPMYQWDZYHS-UHFFFAOYSA-N
XLogP3.99
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 50783145
N-[(2-methoxyphenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-4-carboxamide
CID 121118870
N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783072
N-[(4-methylphenyl)methyl]-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783357
1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-cyclopropylpiperidine-4-carboxamide
CID 50783122
1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 50783103
N-(2-methoxyethyl)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783079
N-(furan-2-ylmethyl)-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 46326781
1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 53038507
N-[2-(diethylamino)ethyl]-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 50783320
1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 50783316
1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-prop-2-enylpiperidine-4-carboxamide
CID 52897739

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide (CID 50783184) is 1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide is COc1ccccc1CNC(=O)C1CCN(c2ccc3nnc(-c4ccc(Cl)cc4)n3n2)CC1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is GEPNPMYQWDZYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O2/c1-34-21-5-3-2-4-19(21)16-27-25(33)18-12-14-31(15-13-18)23-11-10-22-28-29-24(32(22)30-23)17-6-8-20(26)9-7-17/h2-11,18H,12-16H2,1H3,(H,27,33).
What are the key properties of 1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide?
1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 476.97 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 50783184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).