(2'S,4S)-N-[(2,4-difluorophenyl)methyl]-2-ethyl-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride

C21H22ClF2N3O5 — CID 90312068

IUPAC(2'S,4S)-N-[(2,4-difluorophenyl)methyl]-2-ethyl-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride
SMILESCCN1C[C@@]2(C[C@@H]2CO)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O.Cl
InChIInChI=1S/C21H21F2N3O5.ClH/c1-2-25-10-21(6-12(21)9-27)26-8-14(17(28)18(29)16(26)20(25)31)19(30)24-7-11-3-4-13(22)5-15(11)23;/h3-5,8,12,27,29H,2,6-7,9-10H2,1H3,(H,24,30);1H/t12-,21-;/m1./s1
InChIKeyDZLXQZBMGHPUJA-LOVPGJJCSA-N
MW469.87 g/mol
LogP1.37
Rot. Bonds5

About (2'S,4S)-N-[(2,4-difluorophenyl)methyl]-2-ethyl-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride

(2'S,4S)-N-[(2,4-difluorophenyl)methyl]-2-ethyl-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride (PubChem CID 90312068) has the molecular formula C21H22ClF2N3O5 and a molecular weight of 469.87 g/mol. Its IUPAC name is (2'S,4S)-N-[(2,4-difluorophenyl)methyl]-2-ethyl-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2'S,4S)-N-[(2,4-difluorophenyl)methyl]-2-ethyl-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride
PubChem CID90312068
Molecular FormulaC21H22ClF2N3O5
Molecular Weight469.87 g/mol
Exact Mass469.12
IUPAC Name(2'S,4S)-N-[(2,4-difluorophenyl)methyl]-2-ethyl-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride
SMILESCCN1C[C@@]2(C[C@@H]2CO)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O.Cl
InChIInChI=1S/C21H21F2N3O5.ClH/c1-2-25-10-21(6-12(21)9-27)26-8-14(17(28)18(29)16(26)20(25)31)19(30)24-7-11-3-4-13(22)5-15(11)23;/h3-5,8,12,27,29H,2,6-7,9-10H2,1H3,(H,24,30);1H/t12-,21-;/m1./s1
InChIKeyDZLXQZBMGHPUJA-LOVPGJJCSA-N
XLogP1.37
TPSA111.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.87
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
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'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
(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
(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
7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxylic acid
CID 157062820
(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-[(2,4-difluorophenyl)methyl]-6-hydroxy-1-methyl-5,8-dioxospiro[13-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-11,1'-cyclopropane]-4-carboxamide
CID 155258969
(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
7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-9-hydroxy-N,N-dimethyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxamide;7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxylic acid;7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-9-hydroxy-N-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxamide;7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-2'-(hydroxymethyl)-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione;7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione
CID 158927382
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-methyl-1,8-dioxo-3'-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
CID 90312506

Frequently Asked Questions

What is the IUPAC name of (2'S,4S)-N-[(2,4-difluorophenyl)methyl]-2-ethyl-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride?
The IUPAC name of (2'S,4S)-N-[(2,4-difluorophenyl)methyl]-2-ethyl-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride (CID 90312068) is (2'S,4S)-N-[(2,4-difluorophenyl)methyl]-2-ethyl-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride.
What is the SMILES notation for (2'S,4S)-N-[(2,4-difluorophenyl)methyl]-2-ethyl-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride?
The canonical SMILES for (2'S,4S)-N-[(2,4-difluorophenyl)methyl]-2-ethyl-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride is CCN1C[C@@]2(C[C@@H]2CO)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O.Cl.
What is the InChIKey of (2'S,4S)-N-[(2,4-difluorophenyl)methyl]-2-ethyl-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride?
The InChIKey is DZLXQZBMGHPUJA-LOVPGJJCSA-N. The full InChI is InChI=1S/C21H21F2N3O5.ClH/c1-2-25-10-21(6-12(21)9-27)26-8-14(17(28)18(29)16(26)20(25)31)19(30)24-7-11-3-4-13(22)5-15(11)23;/h3-5,8,12,27,29H,2,6-7,9-10H2,1H3,(H,24,30);1H/t12-,21-;/m1./s1.
What are the key properties of (2'S,4S)-N-[(2,4-difluorophenyl)methyl]-2-ethyl-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride?
(2'S,4S)-N-[(2,4-difluorophenyl)methyl]-2-ethyl-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride has a molecular weight of 469.87 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,4S)-N-[(2,4-difluorophenyl)methyl]-2-ethyl-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride is sourced from PubChem (CID 90312068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).