3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)pyrazine-2-carboxamide

C21H19F3N6O3 — CID 150595972

About 3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)pyrazine-2-carboxamide

3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)pyrazine-2-carboxamide (PubChem CID 150595972) has the molecular formula C21H19F3N6O3 and a molecular weight of 460.42 g/mol. Its IUPAC name is 3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)pyrazine-2-carboxamide
• PubChem CID: 150595972
• Molecular Formula: C21H19F3N6O3
• Molecular Weight: 460.42 g/mol
• Exact Mass: 460.15
• IUPAC Name: 3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)pyrazine-2-carboxamide
• SMILES: Cc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(C(=O)NC23CC(C#N)(C2)C3)n1
• InChI: InChI=1S/C21H19F3N6O3/c1-10-2-3-11(20(33,17(27)32)21(22,23)24)4-12(10)13-5-28-15(26)14(29-13)16(31)30-19-6-18(7-19,8-19)9-25/h2-5,33H,6-8H2,1H3,(H2,26,28)(H2,27,32)(H,30,31)
• InChIKey: IQVYKXSCWZQHTN-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 168.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.42
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)pyrazine-2-carboxamide?

The IUPAC name of 3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)pyrazine-2-carboxamide (CID 150595972) is 3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)pyrazine-2-carboxamide is Cc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(C(=O)NC23CC(C#N)(C2)C3)n1.

What is the InChIKey of 3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)pyrazine-2-carboxamide?

The InChIKey is IQVYKXSCWZQHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O3/c1-10-2-3-11(20(33,17(27)32)21(22,23)24)4-12(10)13-5-28-15(26)14(29-13)16(31)30-19-6-18(7-19,8-19)9-25/h2-5,33H,6-8H2,1H3,(H2,26,28)(H2,27,32)(H,30,31).

What are the key properties of 3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)pyrazine-2-carboxamide?

3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)pyrazine-2-carboxamide has a molecular weight of 460.42 g/mol, XLogP of 1.45, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)pyrazine-2-carboxamide is sourced from PubChem (CID 150595972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).