(2'S,4S)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-hydroxy-2'-(methoxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide

C22H21F4N3O5 — CID 126581378

IUPAC(2'S,4S)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-hydroxy-2'-(methoxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
SMILESCOC[C@H]1C[C@@]12CN(C)C(=O)c1c(O)c(=O)c(C(=O)NCc3cccc(C(F)(F)F)c3F)cn12
InChIInChI=1S/C22H21F4N3O5/c1-28-10-21(6-12(21)9-34-2)29-8-13(17(30)18(31)16(29)20(28)33)19(32)27-7-11-4-3-5-14(15(11)23)22(24,25)26/h3-5,8,12,31H,6-7,9-10H2,1-2H3,(H,27,32)/t12-,21-/m1/s1
InChIKeyHYILSZPKDGTVOH-XUSGNXJCSA-N
MW483.42 g/mol
LogP2.09
Rot. Bonds5

About (2'S,4S)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-hydroxy-2'-(methoxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide

(2'S,4S)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-hydroxy-2'-(methoxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide (PubChem CID 126581378) has the molecular formula C22H21F4N3O5 and a molecular weight of 483.42 g/mol. Its IUPAC name is (2'S,4S)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-hydroxy-2'-(methoxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide.

Molecular Properties

Compound Name(2'S,4S)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-hydroxy-2'-(methoxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
PubChem CID126581378
Molecular FormulaC22H21F4N3O5
Molecular Weight483.42 g/mol
Exact Mass483.14
IUPAC Name(2'S,4S)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-hydroxy-2'-(methoxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
SMILESCOC[C@H]1C[C@@]12CN(C)C(=O)c1c(O)c(=O)c(C(=O)NCc3cccc(C(F)(F)F)c3F)cn12
InChIInChI=1S/C22H21F4N3O5/c1-28-10-21(6-12(21)9-34-2)29-8-13(17(30)18(31)16(29)20(28)33)19(32)27-7-11-4-3-5-14(15(11)23)22(24,25)26/h3-5,8,12,31H,6-7,9-10H2,1-2H3,(H,27,32)/t12-,21-/m1/s1
InChIKeyHYILSZPKDGTVOH-XUSGNXJCSA-N
XLogP2.09
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.42
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2'R,4R)-N-[(3-chloro-2-fluoro-4-methoxyphenyl)methyl]-9-hydroxy-2'-(methoxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride
CID 90311773
(2'R,4R)-N-[(3-chloro-4-ethoxy-2-fluorophenyl)methyl]-9-hydroxy-2'-(methoxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 90311718
(2'R,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 90312442
(2'S,4S)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 90312448
(2'S,4S)-2-ethyl-7-[3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoyl]-9-hydroxy-2'-(methoxymethyl)spiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione
CID 158571289
(2'R,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride
CID 90312441
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 90322999
(2'S,4S)-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2'-(methoxymethyl)-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 90312426
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2'-(methoxymethyl)-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride
CID 140649131
(2'R,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 90312246
N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-3'-methoxy-1,8-dioxo-2-propan-2-ylspiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclobutane]-7-carboxamide;7-[3-(3-chloro-2-fluorophenyl)propanoyl]-3'-ethoxy-2-ethyl-9-hydroxyspiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclobutane]-1,8-dione;7-[3-(3-chloro-2-fluorophenyl)propanoyl]-2-ethyl-9-hydroxy-3'-(hydroxymethyl)spiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclobutane]-1,8-dione;7-[3-(3-chloro-2-fluorophenyl)propanoyl]-2-ethyl-9-hydroxy-3'-(methoxymethyl)spiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclobutane]-1,8-dione;7-[3-(3-chloro-2-fluorophenyl)propanoyl]-2-ethyl-9-hydroxy-3'-methoxyspiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclobutane]-1,8-dione;7-[3-(2,4-difluorophenyl)propanoyl]-3',9-dihydroxy-2-propan-2-ylspiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclobutane]-1,8-dione;7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione
CID 158221770
(2'R,4S)-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2'-(methoxymethyl)-8-oxo-2-propan-2-ylspiro[1,3-dihydropyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 134377160

Frequently Asked Questions

What is the IUPAC name of (2'S,4S)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-hydroxy-2'-(methoxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide?
The IUPAC name of (2'S,4S)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-hydroxy-2'-(methoxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide (CID 126581378) is (2'S,4S)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-hydroxy-2'-(methoxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide.
What is the SMILES notation for (2'S,4S)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-hydroxy-2'-(methoxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide?
The canonical SMILES for (2'S,4S)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-hydroxy-2'-(methoxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide is COC[C@H]1C[C@@]12CN(C)C(=O)c1c(O)c(=O)c(C(=O)NCc3cccc(C(F)(F)F)c3F)cn12.
What is the InChIKey of (2'S,4S)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-hydroxy-2'-(methoxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide?
The InChIKey is HYILSZPKDGTVOH-XUSGNXJCSA-N. The full InChI is InChI=1S/C22H21F4N3O5/c1-28-10-21(6-12(21)9-34-2)29-8-13(17(30)18(31)16(29)20(28)33)19(32)27-7-11-4-3-5-14(15(11)23)22(24,25)26/h3-5,8,12,31H,6-7,9-10H2,1-2H3,(H,27,32)/t12-,21-/m1/s1.
What are the key properties of (2'S,4S)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-hydroxy-2'-(methoxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide?
(2'S,4S)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-hydroxy-2'-(methoxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide has a molecular weight of 483.42 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,4S)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-hydroxy-2'-(methoxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide is sourced from PubChem (CID 126581378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).