(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

C20H19ClFN3O5 — CID 90312448

IUPAC(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
SMILESCN1C[C@@]2(C[C@@H]2CO)n2cc(C(=O)NCc3cccc(Cl)c3F)c(=O)c(O)c2C1=O
InChIInChI=1S/C20H19ClFN3O5/c1-24-9-20(5-11(20)8-26)25-7-12(16(27)17(28)15(25)19(24)30)18(29)23-6-10-3-2-4-13(21)14(10)22/h2-4,7,11,26,28H,5-6,8-9H2,1H3,(H,23,29)/t11-,20-/m1/s1
InChIKeyIYDDFMIWUGPAEN-BIBXISHDSA-N
MW435.84 g/mol
LogP1.07
Rot. Bonds4

About (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

(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 (PubChem CID 90312448) has the molecular formula C20H19ClFN3O5 and a molecular weight of 435.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90312448
Molecular FormulaC20H19ClFN3O5
Molecular Weight435.84 g/mol
Exact Mass435.10
IUPAC Name(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
SMILESCN1C[C@@]2(C[C@@H]2CO)n2cc(C(=O)NCc3cccc(Cl)c3F)c(=O)c(O)c2C1=O
InChIInChI=1S/C20H19ClFN3O5/c1-24-9-20(5-11(20)8-26)25-7-12(16(27)17(28)15(25)19(24)30)18(29)23-6-10-3-2-4-13(21)14(10)22/h2-4,7,11,26,28H,5-6,8-9H2,1H3,(H,23,29)/t11-,20-/m1/s1
InChIKeyIYDDFMIWUGPAEN-BIBXISHDSA-N
XLogP1.07
TPSA111.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.84
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(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'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)-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]-9-hydroxy-2'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 90322999
(2'R,3S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclopropane]-7-carboxamide
CID 90323175
(2'R,3R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclopropane]-7-carboxamide;hydrochloride
CID 90311819
(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
(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
9-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]-3'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
CID 90323037
(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'S,3S)-9-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-2'-(hydroxymethyl)-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclopropane]-7-carboxamide
CID 90323079

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C[C@@]2(C[C@@H]2CO)n2cc(C(=O)NCc3cccc(Cl)c3F)c(=O)c(O)c2C1=O.
What is the InChIKey of (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?
The InChIKey is IYDDFMIWUGPAEN-BIBXISHDSA-N. The full InChI is InChI=1S/C20H19ClFN3O5/c1-24-9-20(5-11(20)8-26)25-7-12(16(27)17(28)15(25)19(24)30)18(29)23-6-10-3-2-4-13(21)14(10)22/h2-4,7,11,26,28H,5-6,8-9H2,1H3,(H,23,29)/t11-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 435.84 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90312448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).