N-[3-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide

C22H23F4N7OSe — CID 178125830

About N-[3-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide

N-[3-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide (PubChem CID 178125830) has the molecular formula C22H23F4N7OSe and a molecular weight of 556.43 g/mol. Its IUPAC name is N-[3-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide
• PubChem CID: 178125830
• Molecular Formula: C22H23F4N7OSe
• Molecular Weight: 556.43 g/mol
• Exact Mass: 557.11
• IUPAC Name: N-[3-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide
• SMILES: CN1CCC(Nc2nccn3c([Se]C(F)(F)F)c(C#CCNC(=O)c4cnn(C)c4)cc23)C(F)C1
• InChI: InChI=1S/C22H23F4N7OSe/c1-31-8-5-17(16(23)13-31)30-19-18-10-14(21(35-22(24,25)26)33(18)9-7-27-19)4-3-6-28-20(34)15-11-29-32(2)12-15/h7,9-12,16-17H,5-6,8,13H2,1-2H3,(H,27,30)(H,28,34)
• InChIKey: AUQOZGCCVWUGBQ-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 79.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.43
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide?

The IUPAC name of N-[3-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide (CID 178125830) is N-[3-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for N-[3-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide?

The canonical SMILES for N-[3-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide is CN1CCC(Nc2nccn3c([Se]C(F)(F)F)c(C#CCNC(=O)c4cnn(C)c4)cc23)C(F)C1.

What is the InChIKey of N-[3-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide?

The InChIKey is AUQOZGCCVWUGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N7OSe/c1-31-8-5-17(16(23)13-31)30-19-18-10-14(21(35-22(24,25)26)33(18)9-7-27-19)4-3-6-28-20(34)15-11-29-32(2)12-15/h7,9-12,16-17H,5-6,8,13H2,1-2H3,(H,27,30)(H,28,34).

What are the key properties of N-[3-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide?

N-[3-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 556.43 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 178125830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).