(8aS)-7,7-difluoro-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine

C16H19F2N5 — CID 139013973

IUPAC(8aS)-7,7-difluoro-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine
SMILESFC1(F)C[C@H]2CN(Cc3ccc(-n4ccnc4)nc3)CCN2C1
InChIInChI=1S/C16H19F2N5/c17-16(18)7-14-10-21(5-6-22(14)11-16)9-13-1-2-15(20-8-13)23-4-3-19-12-23/h1-4,8,12,14H,5-7,9-11H2/t14-/m0/s1
InChIKeyVSRZATMCIJLZIW-AWEZNQCLSA-N
MW319.36 g/mol
LogP1.79
Rot. Bonds3

About (8aS)-7,7-difluoro-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine

(8aS)-7,7-difluoro-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine (PubChem CID 139013973) has the molecular formula C16H19F2N5 and a molecular weight of 319.36 g/mol. Its IUPAC name is (8aS)-7,7-difluoro-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(8aS)-7,7-difluoro-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine
PubChem CID139013973
Molecular FormulaC16H19F2N5
Molecular Weight319.36 g/mol
Exact Mass319.16
IUPAC Name(8aS)-7,7-difluoro-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine
SMILESFC1(F)C[C@H]2CN(Cc3ccc(-n4ccnc4)nc3)CCN2C1
InChIInChI=1S/C16H19F2N5/c17-16(18)7-14-10-21(5-6-22(14)11-16)9-13-1-2-15(20-8-13)23-4-3-19-12-23/h1-4,8,12,14H,5-7,9-11H2/t14-/m0/s1
InChIKeyVSRZATMCIJLZIW-AWEZNQCLSA-N
XLogP1.79
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (8aS)-7,7-difluoro-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]methyl]imidazo[1,2-a]pyridine
CID 146142347
(3R)-3-hydroxy-1-[(6-imidazol-1-yl-3-pyridinyl)methyl]piperidine-3-carboxamide
CID 129484490
4-[1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methylpyrrolidin-3-yl]morpholine
CID 167987540
5-(chloromethyl)-2-imidazol-1-ylpyridine;hydrochloride
CID 50988462
1-[1-[(6-imidazol-1-yl-3-pyridinyl)methyl]piperidin-2-yl]ethanol
CID 111825492
5,5-diethyl-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3-diazinane-2,4-dione
CID 167929128
2-imidazol-1-yl-5-[[(3R)-pyrrolidin-3-yl]methyl]pyridine
CID 124980656
5-bromo-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-8-methoxy-3,4-dihydro-1H-isoquinoline
CID 166243060
1-(1-adamantylmethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 36968166
1-[(4-fluorophenyl)methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 38205199
2-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6-imidazol-1-ylpyridine
CID 95838563
(5S)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
CID 25341989

Frequently Asked Questions

What is the IUPAC name of (8aS)-7,7-difluoro-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine?
The IUPAC name of (8aS)-7,7-difluoro-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine (CID 139013973) is (8aS)-7,7-difluoro-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (8aS)-7,7-difluoro-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine?
The canonical SMILES for (8aS)-7,7-difluoro-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine is FC1(F)C[C@H]2CN(Cc3ccc(-n4ccnc4)nc3)CCN2C1.
What is the InChIKey of (8aS)-7,7-difluoro-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine?
The InChIKey is VSRZATMCIJLZIW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19F2N5/c17-16(18)7-14-10-21(5-6-22(14)11-16)9-13-1-2-15(20-8-13)23-4-3-19-12-23/h1-4,8,12,14H,5-7,9-11H2/t14-/m0/s1.
What are the key properties of (8aS)-7,7-difluoro-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine?
(8aS)-7,7-difluoro-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine has a molecular weight of 319.36 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7,7-difluoro-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 139013973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).