2-[3-[[(7S,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methoxy]phenyl]ethanol

C20H25FN4O2 — CID 139888088

IUPAC2-[3-[[(7S,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methoxy]phenyl]ethanol
SMILESOCCc1cccc(OC[C@H]2C[C@H]3CN(c4ncc(F)cn4)CCN3C2)c1
InChIInChI=1S/C20H25FN4O2/c21-17-10-22-20(23-11-17)25-6-5-24-12-16(8-18(24)13-25)14-27-19-3-1-2-15(9-19)4-7-26/h1-3,9-11,16,18,26H,4-8,12-14H2/t16-,18-/m0/s1
InChIKeyQFSZBYUDBAKTTA-WMZOPIPTSA-N
MW372.44 g/mol
LogP1.74
Rot. Bonds6

About 2-[3-[[(7S,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methoxy]phenyl]ethanol

2-[3-[[(7S,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methoxy]phenyl]ethanol (PubChem CID 139888088) has the molecular formula C20H25FN4O2 and a molecular weight of 372.44 g/mol. Its IUPAC name is 2-[3-[[(7S,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methoxy]phenyl]ethanol.

Molecular Properties

Compound Name2-[3-[[(7S,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methoxy]phenyl]ethanol
PubChem CID139888088
Molecular FormulaC20H25FN4O2
Molecular Weight372.44 g/mol
Exact Mass372.20
IUPAC Name2-[3-[[(7S,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methoxy]phenyl]ethanol
SMILESOCCc1cccc(OC[C@H]2C[C@H]3CN(c4ncc(F)cn4)CCN3C2)c1
InChIInChI=1S/C20H25FN4O2/c21-17-10-22-20(23-11-17)25-6-5-24-12-16(8-18(24)13-25)14-27-19-3-1-2-15(9-19)4-7-26/h1-3,9-11,16,18,26H,4-8,12-14H2/t16-,18-/m0/s1
InChIKeyQFSZBYUDBAKTTA-WMZOPIPTSA-N
XLogP1.74
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[[(7S,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methoxy]phenyl]ethanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(7S,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methoxy]phenyl]ethanol?
The IUPAC name of 2-[3-[[(7S,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methoxy]phenyl]ethanol (CID 139888088) is 2-[3-[[(7S,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methoxy]phenyl]ethanol.
What is the SMILES notation for 2-[3-[[(7S,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methoxy]phenyl]ethanol?
The canonical SMILES for 2-[3-[[(7S,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methoxy]phenyl]ethanol is OCCc1cccc(OC[C@H]2C[C@H]3CN(c4ncc(F)cn4)CCN3C2)c1.
What is the InChIKey of 2-[3-[[(7S,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methoxy]phenyl]ethanol?
The InChIKey is QFSZBYUDBAKTTA-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H25FN4O2/c21-17-10-22-20(23-11-17)25-6-5-24-12-16(8-18(24)13-25)14-27-19-3-1-2-15(9-19)4-7-26/h1-3,9-11,16,18,26H,4-8,12-14H2/t16-,18-/m0/s1.
What are the key properties of 2-[3-[[(7S,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methoxy]phenyl]ethanol?
2-[3-[[(7S,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methoxy]phenyl]ethanol has a molecular weight of 372.44 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(7S,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methoxy]phenyl]ethanol is sourced from PubChem (CID 139888088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).