N-[5-[3-(2-azabicyclo[2.2.2]octan-2-yl)propanoylamino]-2-methyl-3-pyridinyl]-7-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

C27H31N9O2 — CID 170633806

About N-[5-[3-(2-azabicyclo[2.2.2]octan-2-yl)propanoylamino]-2-methyl-3-pyridinyl]-7-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

N-[5-[3-(2-azabicyclo[2.2.2]octan-2-yl)propanoylamino]-2-methyl-3-pyridinyl]-7-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide (PubChem CID 170633806) has the molecular formula C27H31N9O2 and a molecular weight of 513.61 g/mol. Its IUPAC name is N-[5-[3-(2-azabicyclo[2.2.2]octan-2-yl)propanoylamino]-2-methyl-3-pyridinyl]-7-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[3-(2-azabicyclo[2.2.2]octan-2-yl)propanoylamino]-2-methyl-3-pyridinyl]-7-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• PubChem CID: 170633806
• Molecular Formula: C27H31N9O2
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.26
• IUPAC Name: N-[5-[3-(2-azabicyclo[2.2.2]octan-2-yl)propanoylamino]-2-methyl-3-pyridinyl]-7-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• SMILES: Cc1ncc(NC(=O)CCN2CC3CCC2CC3)cc1NC(=O)c1nnc2cc(-c3cnn(C)c3)ccn12
• InChI: InChI=1S/C27H31N9O2/c1-17-23(12-21(14-28-17)30-25(37)8-9-35-15-18-3-5-22(35)6-4-18)31-27(38)26-33-32-24-11-19(7-10-36(24)26)20-13-29-34(2)16-20/h7,10-14,16,18,22H,3-6,8-9,15H2,1-2H3,(H,30,37)(H,31,38)
• InChIKey: LOEQBVYIMMEQSE-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 122.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(2-azabicyclo[2.2.2]octan-2-yl)propanoylamino]-2-methyl-3-pyridinyl]-7-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide?

The IUPAC name of N-[5-[3-(2-azabicyclo[2.2.2]octan-2-yl)propanoylamino]-2-methyl-3-pyridinyl]-7-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide (CID 170633806) is N-[5-[3-(2-azabicyclo[2.2.2]octan-2-yl)propanoylamino]-2-methyl-3-pyridinyl]-7-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[3-(2-azabicyclo[2.2.2]octan-2-yl)propanoylamino]-2-methyl-3-pyridinyl]-7-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide?

The canonical SMILES for N-[5-[3-(2-azabicyclo[2.2.2]octan-2-yl)propanoylamino]-2-methyl-3-pyridinyl]-7-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide is Cc1ncc(NC(=O)CCN2CC3CCC2CC3)cc1NC(=O)c1nnc2cc(-c3cnn(C)c3)ccn12.

What is the InChIKey of N-[5-[3-(2-azabicyclo[2.2.2]octan-2-yl)propanoylamino]-2-methyl-3-pyridinyl]-7-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide?

The InChIKey is LOEQBVYIMMEQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O2/c1-17-23(12-21(14-28-17)30-25(37)8-9-35-15-18-3-5-22(35)6-4-18)31-27(38)26-33-32-24-11-19(7-10-36(24)26)20-13-29-34(2)16-20/h7,10-14,16,18,22H,3-6,8-9,15H2,1-2H3,(H,30,37)(H,31,38).

What are the key properties of N-[5-[3-(2-azabicyclo[2.2.2]octan-2-yl)propanoylamino]-2-methyl-3-pyridinyl]-7-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide?

N-[5-[3-(2-azabicyclo[2.2.2]octan-2-yl)propanoylamino]-2-methyl-3-pyridinyl]-7-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide has a molecular weight of 513.61 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-(2-azabicyclo[2.2.2]octan-2-yl)propanoylamino]-2-methyl-3-pyridinyl]-7-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide is sourced from PubChem (CID 170633806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).