N-methyl-N-[(1R,3R,6S)-1-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-bicyclo[4.2.0]oct-7-ynyl]but-2-ynamide

C23H22N6O2 — CID 167070898

About N-methyl-N-[(1R,3R,6S)-1-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-bicyclo[4.2.0]oct-7-ynyl]but-2-ynamide

N-methyl-N-[(1R,3R,6S)-1-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-bicyclo[4.2.0]oct-7-ynyl]but-2-ynamide (PubChem CID 167070898) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is N-methyl-N-[(1R,3R,6S)-1-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-bicyclo[4.2.0]oct-7-ynyl]but-2-ynamide.

Molecular Properties

• Compound Name: N-methyl-N-[(1R,3R,6S)-1-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-bicyclo[4.2.0]oct-7-ynyl]but-2-ynamide
• PubChem CID: 167070898
• Molecular Formula: C23H22N6O2
• Molecular Weight: 414.47 g/mol
• Exact Mass: 414.18
• IUPAC Name: N-methyl-N-[(1R,3R,6S)-1-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-bicyclo[4.2.0]oct-7-ynyl]but-2-ynamide
• SMILES: CC#CC(=O)N(C)[C@@H]1CC[C@H]2C#C[C@@]2(Oc2nc(-c3cnn(C)c3)cn3nccc23)C1
• InChI: InChI=1S/C23H22N6O2/c1-4-5-21(30)28(3)18-7-6-17-8-10-23(17,12-18)31-22-20-9-11-24-29(20)15-19(26-22)16-13-25-27(2)14-16/h9,11,13-15,17-18H,6-7,12H2,1-3H3/t17-,18+,23+/m0/s1
• InChIKey: CLVWSAZAVMGIER-YZZKKUAISA-N
• XLogP: 1.91
• TPSA: 77.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.47
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1R,3R,6S)-1-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-bicyclo[4.2.0]oct-7-ynyl]but-2-ynamide?

The IUPAC name of N-methyl-N-[(1R,3R,6S)-1-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-bicyclo[4.2.0]oct-7-ynyl]but-2-ynamide (CID 167070898) is N-methyl-N-[(1R,3R,6S)-1-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-bicyclo[4.2.0]oct-7-ynyl]but-2-ynamide.

What is the SMILES notation for N-methyl-N-[(1R,3R,6S)-1-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-bicyclo[4.2.0]oct-7-ynyl]but-2-ynamide?

The canonical SMILES for N-methyl-N-[(1R,3R,6S)-1-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-bicyclo[4.2.0]oct-7-ynyl]but-2-ynamide is CC#CC(=O)N(C)[C@@H]1CC[C@H]2C#C[C@@]2(Oc2nc(-c3cnn(C)c3)cn3nccc23)C1.

What is the InChIKey of N-methyl-N-[(1R,3R,6S)-1-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-bicyclo[4.2.0]oct-7-ynyl]but-2-ynamide?

The InChIKey is CLVWSAZAVMGIER-YZZKKUAISA-N. The full InChI is InChI=1S/C23H22N6O2/c1-4-5-21(30)28(3)18-7-6-17-8-10-23(17,12-18)31-22-20-9-11-24-29(20)15-19(26-22)16-13-25-27(2)14-16/h9,11,13-15,17-18H,6-7,12H2,1-3H3/t17-,18+,23+/m0/s1.

What are the key properties of N-methyl-N-[(1R,3R,6S)-1-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-bicyclo[4.2.0]oct-7-ynyl]but-2-ynamide?

N-methyl-N-[(1R,3R,6S)-1-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-bicyclo[4.2.0]oct-7-ynyl]but-2-ynamide has a molecular weight of 414.47 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[(1R,3R,6S)-1-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-bicyclo[4.2.0]oct-7-ynyl]but-2-ynamide is sourced from PubChem (CID 167070898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).