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

C20H19F4N3O4 — CID 155699933

IUPAC2-(2-fluorobutyl)-9-hydroxy-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
SMILESCCC(F)CN1CCn2cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(O)c2C1=O
InChIInChI=1S/C20H19F4N3O4/c1-2-10(21)8-27-4-3-26-9-13(17(28)18(29)16(26)20(27)31)19(30)25-7-12-14(23)5-11(22)6-15(12)24/h5-6,9-10,29H,2-4,7-8H2,1H3,(H,25,30)
InChIKeyYYNNSXUVZJLAAE-UHFFFAOYSA-N
MW441.38 g/mol
LogP2.11
Rot. Bonds6

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

2-(2-fluorobutyl)-9-hydroxy-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide (PubChem CID 155699933) has the molecular formula C20H19F4N3O4 and a molecular weight of 441.38 g/mol. Its IUPAC name is 2-(2-fluorobutyl)-9-hydroxy-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-(2-fluorobutyl)-9-hydroxy-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
PubChem CID155699933
Molecular FormulaC20H19F4N3O4
Molecular Weight441.38 g/mol
Exact Mass441.13
IUPAC Name2-(2-fluorobutyl)-9-hydroxy-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
SMILESCCC(F)CN1CCn2cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(O)c2C1=O
InChIInChI=1S/C20H19F4N3O4/c1-2-10(21)8-27-4-3-26-9-13(17(28)18(29)16(26)20(27)31)19(30)25-7-12-14(23)5-11(22)6-15(12)24/h5-6,9-10,29H,2-4,7-8H2,1H3,(H,25,30)
InChIKeyYYNNSXUVZJLAAE-UHFFFAOYSA-N
XLogP2.11
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(aminomethyl)-11-hydroxy-1,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4,5,6-tetrahydropyrido[1,2-a][1,4]diazocine-9-carboxamide
CID 170231161
9-hydroxy-2-(4-methylpentan-2-yl)-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 155155455
2-[(E)-3-fluoropent-3-en-2-yl]-9-hydroxy-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 155699857
2-butyl-9-hydroxy-7-[1-[(2,4,6-trifluorophenyl)methylamino]ethenyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 178053039
(1S)-1-ethyl-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145985
(13S)-14-ethyl-4-hydroxy-11,12,13-trimethyl-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 130392325
ethane;4-hydroxy-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 144774314
5-hydroxy-3-(2-hydroxyethyl)-4,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 139427037
(10R,12S,14S)-15-ethyl-4-hydroxy-11-methyl-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatetracyclo[8.5.0.03,8.012,14]pentadeca-3,6-diene-6-carboxamide
CID 122496281
(1S,11R,12R,13S)-5-hydroxy-13-methyl-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-4,7-diene-7-carboxamide
CID 129167101
(10R,11R)-11-ethyl-12,13-difluoro-4-hydroxy-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 130333439
(1S,11S,12R,13R,15S)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazapentacyclo[10.3.1.02,11.04,9.013,15]hexadeca-4,7-diene-7-carboxamide
CID 86765125

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorobutyl)-9-hydroxy-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of 2-(2-fluorobutyl)-9-hydroxy-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide (CID 155699933) is 2-(2-fluorobutyl)-9-hydroxy-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for 2-(2-fluorobutyl)-9-hydroxy-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for 2-(2-fluorobutyl)-9-hydroxy-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide is CCC(F)CN1CCn2cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(O)c2C1=O.
What is the InChIKey of 2-(2-fluorobutyl)-9-hydroxy-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The InChIKey is YYNNSXUVZJLAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N3O4/c1-2-10(21)8-27-4-3-26-9-13(17(28)18(29)16(26)20(27)31)19(30)25-7-12-14(23)5-11(22)6-15(12)24/h5-6,9-10,29H,2-4,7-8H2,1H3,(H,25,30).
What are the key properties of 2-(2-fluorobutyl)-9-hydroxy-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
2-(2-fluorobutyl)-9-hydroxy-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide has a molecular weight of 441.38 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorobutyl)-9-hydroxy-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 155699933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).