N-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide;1-butyl-1-methyl-2-prop-2-ynylcyclopropane;ethane

C31H43F3N6OSe — CID 178125951

About N-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide;1-butyl-1-methyl-2-prop-2-ynylcyclopropane;ethane

N-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide;1-butyl-1-methyl-2-prop-2-ynylcyclopropane;ethane (PubChem CID 178125951) has the molecular formula C31H43F3N6OSe and a molecular weight of 651.68 g/mol. Its IUPAC name is N-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide;1-butyl-1-methyl-2-prop-2-ynylcyclopropane;ethane.

Molecular Properties

• Compound Name: N-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide;1-butyl-1-methyl-2-prop-2-ynylcyclopropane;ethane
• PubChem CID: 178125951
• Molecular Formula: C31H43F3N6OSe
• Molecular Weight: 651.68 g/mol
• Exact Mass: 652.26
• IUPAC Name: N-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide;1-butyl-1-methyl-2-prop-2-ynylcyclopropane;ethane
• SMILES: C#CCC1CC1(C)CCCC.CC.CC.Cn1cc(C(=O)NCC#Cc2cc3c(N)nccn3c2[Se]C(F)(F)F)cn1
• InChI: InChI=1S/C16H13F3N6OSe.C11H18.2C2H6/c1-24-9-11(8-23-24)14(26)22-4-2-3-10-7-12-13(20)21-5-6-25(12)15(10)27-16(17,18)19;1-4-6-8-11(3)9-10(11)7-5-2;2*1-2/h5-9H,4H2,1H3,(H2,20,21)(H,22,26);2,10H,4,6-9H2,1,3H3;2*1-2H3
• InChIKey: WJFSBOJFTVUSCP-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 90.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.68
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide;1-butyl-1-methyl-2-prop-2-ynylcyclopropane;ethane?

The IUPAC name of N-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide;1-butyl-1-methyl-2-prop-2-ynylcyclopropane;ethane (CID 178125951) is N-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide;1-butyl-1-methyl-2-prop-2-ynylcyclopropane;ethane.

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

The canonical SMILES for N-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide;1-butyl-1-methyl-2-prop-2-ynylcyclopropane;ethane is C#CCC1CC1(C)CCCC.CC.CC.Cn1cc(C(=O)NCC#Cc2cc3c(N)nccn3c2[Se]C(F)(F)F)cn1.

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

The InChIKey is WJFSBOJFTVUSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N6OSe.C11H18.2C2H6/c1-24-9-11(8-23-24)14(26)22-4-2-3-10-7-12-13(20)21-5-6-25(12)15(10)27-16(17,18)19;1-4-6-8-11(3)9-10(11)7-5-2;2*1-2/h5-9H,4H2,1H3,(H2,20,21)(H,22,26);2,10H,4,6-9H2,1,3H3;2*1-2H3.

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

N-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide;1-butyl-1-methyl-2-prop-2-ynylcyclopropane;ethane has a molecular weight of 651.68 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide;1-butyl-1-methyl-2-prop-2-ynylcyclopropane;ethane is sourced from PubChem (CID 178125951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).