(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

C23H27F2N3O4 — CID 134377160

IUPAC(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
SMILESCOC[C@@H]1C[C@@]12CN(C(C)C)Cc1c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn12
InChIInChI=1S/C23H27F2N3O4/c1-13(2)27-10-19-21(30)20(29)17(9-28(19)23(12-27)7-15(23)11-32-3)22(31)26-8-14-4-5-16(24)6-18(14)25/h4-6,9,13,15,30H,7-8,10-12H2,1-3H3,(H,26,31)/t15-,23+/m0/s1
InChIKeyZSUHSZKPMLGKHG-NPMXOYFQSA-N
MW447.48 g/mol
LogP2.35
Rot. Bonds6

About (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

(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 (PubChem CID 134377160) has the molecular formula C23H27F2N3O4 and a molecular weight of 447.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134377160
Molecular FormulaC23H27F2N3O4
Molecular Weight447.48 g/mol
Exact Mass447.20
IUPAC Name(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
SMILESCOC[C@@H]1C[C@@]12CN(C(C)C)Cc1c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn12
InChIInChI=1S/C23H27F2N3O4/c1-13(2)27-10-19-21(30)20(29)17(9-28(19)23(12-27)7-15(23)11-32-3)22(31)26-8-14-4-5-16(24)6-18(14)25/h4-6,9,13,15,30H,7-8,10-12H2,1-3H3,(H,26,31)/t15-,23+/m0/s1
InChIKeyZSUHSZKPMLGKHG-NPMXOYFQSA-N
XLogP2.35
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
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]-2-ethyl-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride
CID 90312068
(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
N-[(3-chloro-2-fluoro-4-methoxyphenyl)methyl]-9-hydroxy-3'-(methoxymethyl)-2-methyl-8-oxospiro[1,3-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
CID 90323149
(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'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
N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
CID 155273838
N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-(2-methoxyethyl)-8-methyl-7-[methyl(propyl)amino]-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
CID 145161108
(7R,8S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-7-methoxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
CID 122471206
N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-1'-(2-methoxyethyl)-3'-methyl-4',6'-dioxospiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 122660412

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC[C@@H]1C[C@@]12CN(C(C)C)Cc1c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn12.
What is the InChIKey of (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?
The InChIKey is ZSUHSZKPMLGKHG-NPMXOYFQSA-N. The full InChI is InChI=1S/C23H27F2N3O4/c1-13(2)27-10-19-21(30)20(29)17(9-28(19)23(12-27)7-15(23)11-32-3)22(31)26-8-14-4-5-16(24)6-18(14)25/h4-6,9,13,15,30H,7-8,10-12H2,1-3H3,(H,26,31)/t15-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 447.48 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134377160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).