[7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-[1,2]thiazolo[5,4-b]pyridin-5-yl)methanone

C21H19Cl2FN4OS — CID 138740241

IUPAC[7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-[1,2]thiazolo[5,4-b]pyridin-5-yl)methanone
SMILESO=C(c1cnc2sncc2c1Cl)N1CCN2CC(c3ccc(F)c(Cl)c3)CCC2C1
InChIInChI=1S/C21H19Cl2FN4OS/c22-17-7-12(2-4-18(17)24)13-1-3-14-11-28(6-5-27(14)10-13)21(29)16-8-25-20-15(19(16)23)9-26-30-20/h2,4,7-9,13-14H,1,3,5-6,10-11H2
InChIKeyYSZMNALGHDXKRJ-UHFFFAOYSA-N
MW465.38 g/mol
LogP4.84
Rot. Bonds2

About [7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-[1,2]thiazolo[5,4-b]pyridin-5-yl)methanone

[7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-[1,2]thiazolo[5,4-b]pyridin-5-yl)methanone (PubChem CID 138740241) has the molecular formula C21H19Cl2FN4OS and a molecular weight of 465.38 g/mol. Its IUPAC name is [7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-[1,2]thiazolo[5,4-b]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-[1,2]thiazolo[5,4-b]pyridin-5-yl)methanone
PubChem CID138740241
Molecular FormulaC21H19Cl2FN4OS
Molecular Weight465.38 g/mol
Exact Mass464.06
IUPAC Name[7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-[1,2]thiazolo[5,4-b]pyridin-5-yl)methanone
SMILESO=C(c1cnc2sncc2c1Cl)N1CCN2CC(c3ccc(F)c(Cl)c3)CCC2C1
InChIInChI=1S/C21H19Cl2FN4OS/c22-17-7-12(2-4-18(17)24)13-1-3-14-11-28(6-5-27(14)10-13)21(29)16-8-25-20-15(19(16)23)9-26-30-20/h2,4,7-9,13-14H,1,3,5-6,10-11H2
InChIKeyYSZMNALGHDXKRJ-UHFFFAOYSA-N
XLogP4.84
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-[1,2]thiazolo[5,4-b]pyridin-5-yl)methanone with MolForge

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Related Compounds

[7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 155457020
[(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-indazol-5-yl)methanone
CID 175867577
[(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
CID 155769810
[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2,4-dimethyl-1,3-benzothiazol-5-yl)methanone
CID 138740602
[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methylphenyl)methanone
CID 138740245
[(3S,9aS)-3-(3-chloro-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[2-chloro-3-(5-fluoro-1H-pyrazol-4-yl)phenyl]methanone
CID 163208348
[(3R,9aS)-3-(3-chloro-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[2-chloro-3-(5-fluoro-2H-pyrrol-4-yl)phenyl]methanone
CID 167543420
[(3R,9aS)-3-(3-chloro-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 155484750
3-[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-chlorobenzonitrile
CID 138740520
[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(2H-pyrrol-4-ylmethoxy)phenyl]methanone
CID 157452836
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2,5-dichloro-4-pyridinyl)methanone
CID 114917996
[(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(3-chloro-4-fluorophenyl)methanone
CID 90217834

Frequently Asked Questions

What is the IUPAC name of [7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-[1,2]thiazolo[5,4-b]pyridin-5-yl)methanone?
The IUPAC name of [7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-[1,2]thiazolo[5,4-b]pyridin-5-yl)methanone (CID 138740241) is [7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-[1,2]thiazolo[5,4-b]pyridin-5-yl)methanone.
What is the SMILES notation for [7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-[1,2]thiazolo[5,4-b]pyridin-5-yl)methanone?
The canonical SMILES for [7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-[1,2]thiazolo[5,4-b]pyridin-5-yl)methanone is O=C(c1cnc2sncc2c1Cl)N1CCN2CC(c3ccc(F)c(Cl)c3)CCC2C1.
What is the InChIKey of [7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-[1,2]thiazolo[5,4-b]pyridin-5-yl)methanone?
The InChIKey is YSZMNALGHDXKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN4OS/c22-17-7-12(2-4-18(17)24)13-1-3-14-11-28(6-5-27(14)10-13)21(29)16-8-25-20-15(19(16)23)9-26-30-20/h2,4,7-9,13-14H,1,3,5-6,10-11H2.
What are the key properties of [7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-[1,2]thiazolo[5,4-b]pyridin-5-yl)methanone?
[7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-[1,2]thiazolo[5,4-b]pyridin-5-yl)methanone has a molecular weight of 465.38 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-[1,2]thiazolo[5,4-b]pyridin-5-yl)methanone is sourced from PubChem (CID 138740241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).