4-methyl-N-(5-methyl-6-piperidin-1-yl-3-pyridinyl)-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide

C26H25N7O — CID 90306045

IUPAC4-methyl-N-(5-methyl-6-piperidin-1-yl-3-pyridinyl)-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2cnc(N3CCCCC3)c(C)c2)cc1C#Cc1nnc2cccnn12
InChIInChI=1S/C26H25N7O/c1-18-8-9-21(16-20(18)10-11-24-31-30-23-7-6-12-28-33(23)24)26(34)29-22-15-19(2)25(27-17-22)32-13-4-3-5-14-32/h6-9,12,15-17H,3-5,13-14H2,1-2H3,(H,29,34)
InChIKeyWHGFFSMCUQUDNZ-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.78
Rot. Bonds3

About 4-methyl-N-(5-methyl-6-piperidin-1-yl-3-pyridinyl)-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide

4-methyl-N-(5-methyl-6-piperidin-1-yl-3-pyridinyl)-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide (PubChem CID 90306045) has the molecular formula C26H25N7O and a molecular weight of 451.53 g/mol. Its IUPAC name is 4-methyl-N-(5-methyl-6-piperidin-1-yl-3-pyridinyl)-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-(5-methyl-6-piperidin-1-yl-3-pyridinyl)-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide
PubChem CID90306045
Molecular FormulaC26H25N7O
Molecular Weight451.53 g/mol
Exact Mass451.21
IUPAC Name4-methyl-N-(5-methyl-6-piperidin-1-yl-3-pyridinyl)-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2cnc(N3CCCCC3)c(C)c2)cc1C#Cc1nnc2cccnn12
InChIInChI=1S/C26H25N7O/c1-18-8-9-21(16-20(18)10-11-24-31-30-23-7-6-12-28-33(23)24)26(34)29-22-15-19(2)25(27-17-22)32-13-4-3-5-14-32/h6-9,12,15-17H,3-5,13-14H2,1-2H3,(H,29,34)
InChIKeyWHGFFSMCUQUDNZ-UHFFFAOYSA-N
XLogP3.78
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(5-methyl-6-piperidin-1-yl-3-pyridinyl)-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide?
The IUPAC name of 4-methyl-N-(5-methyl-6-piperidin-1-yl-3-pyridinyl)-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide (CID 90306045) is 4-methyl-N-(5-methyl-6-piperidin-1-yl-3-pyridinyl)-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide.
What is the SMILES notation for 4-methyl-N-(5-methyl-6-piperidin-1-yl-3-pyridinyl)-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide?
The canonical SMILES for 4-methyl-N-(5-methyl-6-piperidin-1-yl-3-pyridinyl)-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide is Cc1ccc(C(=O)Nc2cnc(N3CCCCC3)c(C)c2)cc1C#Cc1nnc2cccnn12.
What is the InChIKey of 4-methyl-N-(5-methyl-6-piperidin-1-yl-3-pyridinyl)-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide?
The InChIKey is WHGFFSMCUQUDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O/c1-18-8-9-21(16-20(18)10-11-24-31-30-23-7-6-12-28-33(23)24)26(34)29-22-15-19(2)25(27-17-22)32-13-4-3-5-14-32/h6-9,12,15-17H,3-5,13-14H2,1-2H3,(H,29,34).
What are the key properties of 4-methyl-N-(5-methyl-6-piperidin-1-yl-3-pyridinyl)-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide?
4-methyl-N-(5-methyl-6-piperidin-1-yl-3-pyridinyl)-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide has a molecular weight of 451.53 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(5-methyl-6-piperidin-1-yl-3-pyridinyl)-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide is sourced from PubChem (CID 90306045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).