2-[(2R)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-hydroxypent-4-ynyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

C24H19F5N4O3 — CID 90073913

About 2-[(2R)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-hydroxypent-4-ynyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

2-[(2R)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-hydroxypent-4-ynyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (PubChem CID 90073913) has the molecular formula C24H19F5N4O3 and a molecular weight of 506.43 g/mol. Its IUPAC name is 2-[(2R)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-hydroxypent-4-ynyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.

Molecular Properties

• Compound Name: 2-[(2R)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-hydroxypent-4-ynyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
• PubChem CID: 90073913
• Molecular Formula: C24H19F5N4O3
• Molecular Weight: 506.43 g/mol
• Exact Mass: 506.14
• IUPAC Name: 2-[(2R)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-hydroxypent-4-ynyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
• SMILES: Cc1cn(-c2ccc3n(c2=O)CCN(C[C@H](O)CC#Cc2cc(F)c(C(F)(F)F)c(F)c2)C3=O)cn1
• InChI: InChI=1S/C24H19F5N4O3/c1-14-11-32(13-30-14)19-5-6-20-22(35)31(7-8-33(20)23(19)36)12-16(34)4-2-3-15-9-17(25)21(18(26)10-15)24(27,28)29/h5-6,9-11,13,16,34H,4,7-8,12H2,1H3/t16-/m1/s1
• InChIKey: NXPUUZQZVOYLQO-MRXNPFEDSA-N
• XLogP: 2.90
• TPSA: 80.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.43
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-hydroxypent-4-ynyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?

The IUPAC name of 2-[(2R)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-hydroxypent-4-ynyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (CID 90073913) is 2-[(2R)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-hydroxypent-4-ynyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.

What is the SMILES notation for 2-[(2R)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-hydroxypent-4-ynyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?

The canonical SMILES for 2-[(2R)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-hydroxypent-4-ynyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is Cc1cn(-c2ccc3n(c2=O)CCN(C[C@H](O)CC#Cc2cc(F)c(C(F)(F)F)c(F)c2)C3=O)cn1.

What is the InChIKey of 2-[(2R)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-hydroxypent-4-ynyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?

The InChIKey is NXPUUZQZVOYLQO-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H19F5N4O3/c1-14-11-32(13-30-14)19-5-6-20-22(35)31(7-8-33(20)23(19)36)12-16(34)4-2-3-15-9-17(25)21(18(26)10-15)24(27,28)29/h5-6,9-11,13,16,34H,4,7-8,12H2,1H3/t16-/m1/s1.

What are the key properties of 2-[(2R)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-hydroxypent-4-ynyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?

2-[(2R)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-hydroxypent-4-ynyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione has a molecular weight of 506.43 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-hydroxypent-4-ynyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is sourced from PubChem (CID 90073913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).