3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone

C13H18FN5O — CID 105388482

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone
SMILESNNc1nccc(C(=O)N2CCN3CCCC3C2)c1F
InChIInChI=1S/C13H18FN5O/c14-11-10(3-4-16-12(11)17-15)13(20)19-7-6-18-5-1-2-9(18)8-19/h3-4,9H,1-2,5-8,15H2,(H,16,17)
InChIKeyYMXDGHWJGJTTNZ-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.43
Rot. Bonds2

About 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone (PubChem CID 105388482) has the molecular formula C13H18FN5O and a molecular weight of 279.32 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone
PubChem CID105388482
Molecular FormulaC13H18FN5O
Molecular Weight279.32 g/mol
Exact Mass279.15
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone
SMILESNNc1nccc(C(=O)N2CCN3CCCC3C2)c1F
InChIInChI=1S/C13H18FN5O/c14-11-10(3-4-16-12(11)17-15)13(20)19-7-6-18-5-1-2-9(18)8-19/h3-4,9H,1-2,5-8,15H2,(H,16,17)
InChIKeyYMXDGHWJGJTTNZ-UHFFFAOYSA-N
XLogP0.43
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone
CID 105388318
(3-fluoro-2-hydrazinyl-4-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 105388111
(3-fluoro-2-hydrazinyl-4-pyridinyl)-(3-propoxypiperidin-1-yl)methanone
CID 105388188
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-fluoro-2-hydrazinylpyridine-4-carboxamide
CID 105388522
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[2-(methylamino)-3-pyridinyl]methanone
CID 79945624
(3-fluoro-2-hydrazinyl-4-pyridinyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 105387751
(4,4-dimethylpiperidin-1-yl)-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone
CID 105388301
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone
CID 105388424
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-chloro-3-pyridinyl)methanone
CID 61051246
(3-fluoro-2-hydrazinyl-4-pyridinyl)-(4-propylpiperazin-1-yl)methanone
CID 105387852
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-hydrazinyl-4-pyridinyl)methanone
CID 63155013
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-hydrazinylphenyl)methanone
CID 79946058

Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone (CID 105388482) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone is NNc1nccc(C(=O)N2CCN3CCCC3C2)c1F.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone?
The InChIKey is YMXDGHWJGJTTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN5O/c14-11-10(3-4-16-12(11)17-15)13(20)19-7-6-18-5-1-2-9(18)8-19/h3-4,9H,1-2,5-8,15H2,(H,16,17).
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone has a molecular weight of 279.32 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone is sourced from PubChem (CID 105388482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).