(4S)-9-hydroxy-2-(3-hydroxy-3-methylbutyl)-4-methyl-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide

C22H24F3N3O5 — CID 155190198

About (4S)-9-hydroxy-2-(3-hydroxy-3-methylbutyl)-4-methyl-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide

(4S)-9-hydroxy-2-(3-hydroxy-3-methylbutyl)-4-methyl-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide (PubChem CID 155190198) has the molecular formula C22H24F3N3O5 and a molecular weight of 467.44 g/mol. Its IUPAC name is (4S)-9-hydroxy-2-(3-hydroxy-3-methylbutyl)-4-methyl-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: (4S)-9-hydroxy-2-(3-hydroxy-3-methylbutyl)-4-methyl-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
• PubChem CID: 155190198
• Molecular Formula: C22H24F3N3O5
• Molecular Weight: 467.44 g/mol
• Exact Mass: 467.17
• IUPAC Name: (4S)-9-hydroxy-2-(3-hydroxy-3-methylbutyl)-4-methyl-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
• SMILES: C[C@H]1CN(CCC(C)(C)O)C(=O)c2c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn21
• InChI: InChI=1S/C22H24F3N3O5/c1-11-9-27(5-4-22(2,3)33)21(32)17-19(30)18(29)14(10-28(11)17)20(31)26-8-13-15(24)6-12(23)7-16(13)25/h6-7,10-11,30,33H,4-5,8-9H2,1-3H3,(H,26,31)/t11-/m0/s1
• InChIKey: LGSFVAFCNMOZDG-NSHDSACASA-N
• XLogP: 2.08
• TPSA: 111.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.44
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-9-hydroxy-2-(3-hydroxy-3-methylbutyl)-4-methyl-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?

The IUPAC name of (4S)-9-hydroxy-2-(3-hydroxy-3-methylbutyl)-4-methyl-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide (CID 155190198) is (4S)-9-hydroxy-2-(3-hydroxy-3-methylbutyl)-4-methyl-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide.

What is the SMILES notation for (4S)-9-hydroxy-2-(3-hydroxy-3-methylbutyl)-4-methyl-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?

The canonical SMILES for (4S)-9-hydroxy-2-(3-hydroxy-3-methylbutyl)-4-methyl-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide is C[C@H]1CN(CCC(C)(C)O)C(=O)c2c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn21.

What is the InChIKey of (4S)-9-hydroxy-2-(3-hydroxy-3-methylbutyl)-4-methyl-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?

The InChIKey is LGSFVAFCNMOZDG-NSHDSACASA-N. The full InChI is InChI=1S/C22H24F3N3O5/c1-11-9-27(5-4-22(2,3)33)21(32)17-19(30)18(29)14(10-28(11)17)20(31)26-8-13-15(24)6-12(23)7-16(13)25/h6-7,10-11,30,33H,4-5,8-9H2,1-3H3,(H,26,31)/t11-/m0/s1.

What are the key properties of (4S)-9-hydroxy-2-(3-hydroxy-3-methylbutyl)-4-methyl-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?

(4S)-9-hydroxy-2-(3-hydroxy-3-methylbutyl)-4-methyl-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide has a molecular weight of 467.44 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-9-hydroxy-2-(3-hydroxy-3-methylbutyl)-4-methyl-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 155190198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).