[3-amino-2-[3-[5-amino-6-[(2-methoxy-2-methylpropyl)carbamoyl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate

C22H23F6N5O5 — CID 156514216

About [3-amino-2-[3-[5-amino-6-[(2-methoxy-2-methylpropyl)carbamoyl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate

[3-amino-2-[3-[5-amino-6-[(2-methoxy-2-methylpropyl)carbamoyl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 156514216) has the molecular formula C22H23F6N5O5 and a molecular weight of 551.44 g/mol. Its IUPAC name is [3-amino-2-[3-[5-amino-6-[(2-methoxy-2-methylpropyl)carbamoyl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-amino-2-[3-[5-amino-6-[(2-methoxy-2-methylpropyl)carbamoyl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 156514216
• Molecular Formula: C22H23F6N5O5
• Molecular Weight: 551.44 g/mol
• Exact Mass: 551.16
• IUPAC Name: [3-amino-2-[3-[5-amino-6-[(2-methoxy-2-methylpropyl)carbamoyl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate
• SMILES: COC(C)(C)CNC(=O)c1nc(-c2cc(C(OC(=O)C(F)(F)F)(C(N)=O)C(F)(F)F)ccc2C)cnc1N
• InChI: InChI=1S/C22H23F6N5O5/c1-10-5-6-11(20(17(30)35,22(26,27)28)38-18(36)21(23,24)25)7-12(10)13-8-31-15(29)14(33-13)16(34)32-9-19(2,3)37-4/h5-8H,9H2,1-4H3,(H2,29,31)(H2,30,35)(H,32,34)
• InChIKey: KYCMLEAFYXNJLA-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 159.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.44
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[3-[5-amino-6-[(2-methoxy-2-methylpropyl)carbamoyl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-amino-2-[3-[5-amino-6-[(2-methoxy-2-methylpropyl)carbamoyl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate (CID 156514216) is [3-amino-2-[3-[5-amino-6-[(2-methoxy-2-methylpropyl)carbamoyl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-amino-2-[3-[5-amino-6-[(2-methoxy-2-methylpropyl)carbamoyl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-amino-2-[3-[5-amino-6-[(2-methoxy-2-methylpropyl)carbamoyl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate is COC(C)(C)CNC(=O)c1nc(-c2cc(C(OC(=O)C(F)(F)F)(C(N)=O)C(F)(F)F)ccc2C)cnc1N.

What is the InChIKey of [3-amino-2-[3-[5-amino-6-[(2-methoxy-2-methylpropyl)carbamoyl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is KYCMLEAFYXNJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6N5O5/c1-10-5-6-11(20(17(30)35,22(26,27)28)38-18(36)21(23,24)25)7-12(10)13-8-31-15(29)14(33-13)16(34)32-9-19(2,3)37-4/h5-8H,9H2,1-4H3,(H2,29,31)(H2,30,35)(H,32,34).

What are the key properties of [3-amino-2-[3-[5-amino-6-[(2-methoxy-2-methylpropyl)carbamoyl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate?

[3-amino-2-[3-[5-amino-6-[(2-methoxy-2-methylpropyl)carbamoyl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 551.44 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-2-[3-[5-amino-6-[(2-methoxy-2-methylpropyl)carbamoyl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 156514216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).