1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methanone

C18H21F2N5O — CID 56885530

IUPAC1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methanone
SMILESO=C(c1cn(Cc2c(F)cccc2F)nn1)N1CCN2CCCCC2C1
InChIInChI=1S/C18H21F2N5O/c19-15-5-3-6-16(20)14(15)11-25-12-17(21-22-25)18(26)24-9-8-23-7-2-1-4-13(23)10-24/h3,5-6,12-13H,1-2,4,7-11H2
InChIKeyFRCRDXFWZCSIIY-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.91
Rot. Bonds3

About 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methanone

1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methanone (PubChem CID 56885530) has the molecular formula C18H21F2N5O and a molecular weight of 361.40 g/mol. Its IUPAC name is 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methanone.

Molecular Properties

Compound Name1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methanone
PubChem CID56885530
Molecular FormulaC18H21F2N5O
Molecular Weight361.40 g/mol
Exact Mass361.17
IUPAC Name1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methanone
SMILESO=C(c1cn(Cc2c(F)cccc2F)nn1)N1CCN2CCCCC2C1
InChIInChI=1S/C18H21F2N5O/c19-15-5-3-6-16(20)14(15)11-25-12-17(21-22-25)18(26)24-9-8-23-7-2-1-4-13(23)10-24/h3,5-6,12-13H,1-2,4,7-11H2
InChIKeyFRCRDXFWZCSIIY-UHFFFAOYSA-N
XLogP1.91
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]methanone
CID 26334855
(4-cyclohexyl-1,4-diazepan-1-yl)-[1-(cyclohexylmethyl)triazol-4-yl]methanone
CID 42240876
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-(azetidin-3-yl)triazol-4-yl]methanone
CID 79318684
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-fluoro-6-hydroxyphenyl)methanone
CID 104917539
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-fluoro-1H-indol-2-yl)methanone
CID 95590024
1-[(2-chloro-6-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 21282641
(3-fluorophenyl)-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95333696
[4-(aminomethyl)phenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 60947643
[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
CID 25294819
[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
CID 25294824
4-[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]-1-cyclopentylpiperazin-2-one
CID 25306791

Frequently Asked Questions

What is the IUPAC name of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methanone?
The IUPAC name of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methanone (CID 56885530) is 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methanone.
What is the SMILES notation for 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methanone?
The canonical SMILES for 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methanone is O=C(c1cn(Cc2c(F)cccc2F)nn1)N1CCN2CCCCC2C1.
What is the InChIKey of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methanone?
The InChIKey is FRCRDXFWZCSIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O/c19-15-5-3-6-16(20)14(15)11-25-12-17(21-22-25)18(26)24-9-8-23-7-2-1-4-13(23)10-24/h3,5-6,12-13H,1-2,4,7-11H2.
What are the key properties of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methanone?
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methanone has a molecular weight of 361.40 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methanone is sourced from PubChem (CID 56885530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).