N-[5-[2-[5-[[(2S)-2-cyanoazetidin-1-yl]methyl]-2-pyridinyl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide

C24H22N8O — CID 178121774

About N-[5-[2-[5-[[(2S)-2-cyanoazetidin-1-yl]methyl]-2-pyridinyl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide

N-[5-[2-[5-[[(2S)-2-cyanoazetidin-1-yl]methyl]-2-pyridinyl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide (PubChem CID 178121774) has the molecular formula C24H22N8O and a molecular weight of 438.50 g/mol. Its IUPAC name is N-[5-[2-[5-[[(2S)-2-cyanoazetidin-1-yl]methyl]-2-pyridinyl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[2-[5-[[(2S)-2-cyanoazetidin-1-yl]methyl]-2-pyridinyl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide
• PubChem CID: 178121774
• Molecular Formula: C24H22N8O
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.19
• IUPAC Name: N-[5-[2-[5-[[(2S)-2-cyanoazetidin-1-yl]methyl]-2-pyridinyl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide
• SMILES: CNc1ncc(C#Cc2ccc(CN3CC[C@H]3C#N)cn2)c2cc(NC(=O)C3CC3)nnc12
• InChI: InChI=1S/C24H22N8O/c1-26-23-22-20(10-21(30-31-22)29-24(33)16-3-4-16)17(13-28-23)5-7-18-6-2-15(12-27-18)14-32-9-8-19(32)11-25/h2,6,10,12-13,16,19H,3-4,8-9,14H2,1H3,(H,26,28)(H,29,30,33)/t19-/m0/s1
• InChIKey: YDLAQNCOQUXJHY-IBGZPJMESA-N
• XLogP: 2.31
• TPSA: 119.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.50
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[5-[[(2S)-2-cyanoazetidin-1-yl]methyl]-2-pyridinyl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide?

The IUPAC name of N-[5-[2-[5-[[(2S)-2-cyanoazetidin-1-yl]methyl]-2-pyridinyl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide (CID 178121774) is N-[5-[2-[5-[[(2S)-2-cyanoazetidin-1-yl]methyl]-2-pyridinyl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[5-[2-[5-[[(2S)-2-cyanoazetidin-1-yl]methyl]-2-pyridinyl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[5-[2-[5-[[(2S)-2-cyanoazetidin-1-yl]methyl]-2-pyridinyl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide is CNc1ncc(C#Cc2ccc(CN3CC[C@H]3C#N)cn2)c2cc(NC(=O)C3CC3)nnc12.

What is the InChIKey of N-[5-[2-[5-[[(2S)-2-cyanoazetidin-1-yl]methyl]-2-pyridinyl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide?

The InChIKey is YDLAQNCOQUXJHY-IBGZPJMESA-N. The full InChI is InChI=1S/C24H22N8O/c1-26-23-22-20(10-21(30-31-22)29-24(33)16-3-4-16)17(13-28-23)5-7-18-6-2-15(12-27-18)14-32-9-8-19(32)11-25/h2,6,10,12-13,16,19H,3-4,8-9,14H2,1H3,(H,26,28)(H,29,30,33)/t19-/m0/s1.

What are the key properties of N-[5-[2-[5-[[(2S)-2-cyanoazetidin-1-yl]methyl]-2-pyridinyl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide?

N-[5-[2-[5-[[(2S)-2-cyanoazetidin-1-yl]methyl]-2-pyridinyl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide has a molecular weight of 438.50 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[5-[[(2S)-2-cyanoazetidin-1-yl]methyl]-2-pyridinyl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 178121774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).