3-amino-N-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxamide

C26H27N11O — CID 24830399

About 3-amino-N-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxamide

3-amino-N-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxamide (PubChem CID 24830399) has the molecular formula C26H27N11O and a molecular weight of 509.58 g/mol. Its IUPAC name is 3-amino-N-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxamide
• PubChem CID: 24830399
• Molecular Formula: C26H27N11O
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.24
• IUPAC Name: 3-amino-N-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxamide
• SMILES: C[C@@H](NC(=O)c1nc(-c2cnn(C3CCNCC3)c2)cnc1N)c1nnc2ccc(-c3ccccc3)nn12
• InChI: InChI=1S/C26H27N11O/c1-16(25-34-33-22-8-7-20(35-37(22)25)17-5-3-2-4-6-17)31-26(38)23-24(27)29-14-21(32-23)18-13-30-36(15-18)19-9-11-28-12-10-19/h2-8,13-16,19,28H,9-12H2,1H3,(H2,27,29)(H,31,38)/t16-/m1/s1
• InChIKey: LGMSVYMYGQJGCI-MRXNPFEDSA-N
• XLogP: 2.44
• TPSA: 153.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxamide?

The IUPAC name of 3-amino-N-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxamide (CID 24830399) is 3-amino-N-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-N-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxamide is C[C@@H](NC(=O)c1nc(-c2cnn(C3CCNCC3)c2)cnc1N)c1nnc2ccc(-c3ccccc3)nn12.

What is the InChIKey of 3-amino-N-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxamide?

The InChIKey is LGMSVYMYGQJGCI-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H27N11O/c1-16(25-34-33-22-8-7-20(35-37(22)25)17-5-3-2-4-6-17)31-26(38)23-24(27)29-14-21(32-23)18-13-30-36(15-18)19-9-11-28-12-10-19/h2-8,13-16,19,28H,9-12H2,1H3,(H2,27,29)(H,31,38)/t16-/m1/s1.

What are the key properties of 3-amino-N-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxamide?

3-amino-N-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxamide has a molecular weight of 509.58 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 24830399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).