2-[3-[5-amino-6-[(3R)-3-(hydroxymethyl)-4-(4-hydroxyphenyl)-5-oxopiperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide

C25H25F3N6O5 — CID 151573496

About 2-[3-[5-amino-6-[(3R)-3-(hydroxymethyl)-4-(4-hydroxyphenyl)-5-oxopiperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide

2-[3-[5-amino-6-[(3R)-3-(hydroxymethyl)-4-(4-hydroxyphenyl)-5-oxopiperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide (PubChem CID 151573496) has the molecular formula C25H25F3N6O5 and a molecular weight of 546.51 g/mol. Its IUPAC name is 2-[3-[5-amino-6-[(3R)-3-(hydroxymethyl)-4-(4-hydroxyphenyl)-5-oxopiperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide.

Molecular Properties

• Compound Name: 2-[3-[5-amino-6-[(3R)-3-(hydroxymethyl)-4-(4-hydroxyphenyl)-5-oxopiperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
• PubChem CID: 151573496
• Molecular Formula: C25H25F3N6O5
• Molecular Weight: 546.51 g/mol
• Exact Mass: 546.18
• IUPAC Name: 2-[3-[5-amino-6-[(3R)-3-(hydroxymethyl)-4-(4-hydroxyphenyl)-5-oxopiperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
• SMILES: Cc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(N2CC(=O)N(c3ccc(O)cc3)[C@@H](CO)C2)n1
• InChI: InChI=1S/C25H25F3N6O5/c1-13-2-3-14(24(39,23(30)38)25(26,27)28)8-18(13)19-9-31-21(29)22(32-19)33-10-16(12-35)34(20(37)11-33)15-4-6-17(36)7-5-15/h2-9,16,35-36,39H,10-12H2,1H3,(H2,29,31)(H2,30,38)/t16-,24?/m1/s1
• InChIKey: QEYJYRZNNNRBTA-YAOANENCSA-N
• XLogP: 1.19
• TPSA: 179.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.51
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-6-[(3R)-3-(hydroxymethyl)-4-(4-hydroxyphenyl)-5-oxopiperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?

The IUPAC name of 2-[3-[5-amino-6-[(3R)-3-(hydroxymethyl)-4-(4-hydroxyphenyl)-5-oxopiperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide (CID 151573496) is 2-[3-[5-amino-6-[(3R)-3-(hydroxymethyl)-4-(4-hydroxyphenyl)-5-oxopiperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide.

What is the SMILES notation for 2-[3-[5-amino-6-[(3R)-3-(hydroxymethyl)-4-(4-hydroxyphenyl)-5-oxopiperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?

The canonical SMILES for 2-[3-[5-amino-6-[(3R)-3-(hydroxymethyl)-4-(4-hydroxyphenyl)-5-oxopiperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide is Cc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(N2CC(=O)N(c3ccc(O)cc3)[C@@H](CO)C2)n1.

What is the InChIKey of 2-[3-[5-amino-6-[(3R)-3-(hydroxymethyl)-4-(4-hydroxyphenyl)-5-oxopiperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?

The InChIKey is QEYJYRZNNNRBTA-YAOANENCSA-N. The full InChI is InChI=1S/C25H25F3N6O5/c1-13-2-3-14(24(39,23(30)38)25(26,27)28)8-18(13)19-9-31-21(29)22(32-19)33-10-16(12-35)34(20(37)11-33)15-4-6-17(36)7-5-15/h2-9,16,35-36,39H,10-12H2,1H3,(H2,29,31)(H2,30,38)/t16-,24?/m1/s1.

What are the key properties of 2-[3-[5-amino-6-[(3R)-3-(hydroxymethyl)-4-(4-hydroxyphenyl)-5-oxopiperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?

2-[3-[5-amino-6-[(3R)-3-(hydroxymethyl)-4-(4-hydroxyphenyl)-5-oxopiperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide has a molecular weight of 546.51 g/mol, XLogP of 1.19, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-amino-6-[(3R)-3-(hydroxymethyl)-4-(4-hydroxyphenyl)-5-oxopiperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide is sourced from PubChem (CID 151573496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).