2-[(6R,8aS)-6-[2-(3-fluorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile

C20H19FN8 — CID 58812325

IUPAC2-[(6R,8aS)-6-[2-(3-fluorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN2[C@@H](CC[C@@H]2c2nnn(-c3cccc(F)c3)n2)C1
InChIInChI=1S/C20H19FN8/c21-15-4-1-5-16(11-15)29-25-19(24-26-29)18-7-6-17-13-27(9-10-28(17)18)20-14(12-22)3-2-8-23-20/h1-5,8,11,17-18H,6-7,9-10,13H2/t17-,18+/m0/s1
InChIKeyXHYPGDCYKFXIGZ-ZWKOTPCHSA-N
MW390.43 g/mol
LogP2.09
Rot. Bonds3

About 2-[(6R,8aS)-6-[2-(3-fluorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile

2-[(6R,8aS)-6-[2-(3-fluorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile (PubChem CID 58812325) has the molecular formula C20H19FN8 and a molecular weight of 390.43 g/mol. Its IUPAC name is 2-[(6R,8aS)-6-[2-(3-fluorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(6R,8aS)-6-[2-(3-fluorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile
PubChem CID58812325
Molecular FormulaC20H19FN8
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name2-[(6R,8aS)-6-[2-(3-fluorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN2[C@@H](CC[C@@H]2c2nnn(-c3cccc(F)c3)n2)C1
InChIInChI=1S/C20H19FN8/c21-15-4-1-5-16(11-15)29-25-19(24-26-29)18-7-6-17-13-27(9-10-28(17)18)20-14(12-22)3-2-8-23-20/h1-5,8,11,17-18H,6-7,9-10,13H2/t17-,18+/m0/s1
InChIKeyXHYPGDCYKFXIGZ-ZWKOTPCHSA-N
XLogP2.09
TPSA86.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(6R,8aS)-6-[2-(3-fluorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile 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-[(6R,8aS)-6-[2-(3-fluorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[(6R,8aS)-6-[2-(3-fluorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile (CID 58812325) is 2-[(6R,8aS)-6-[2-(3-fluorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(6R,8aS)-6-[2-(3-fluorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(6R,8aS)-6-[2-(3-fluorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCN2[C@@H](CC[C@@H]2c2nnn(-c3cccc(F)c3)n2)C1.
What is the InChIKey of 2-[(6R,8aS)-6-[2-(3-fluorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile?
The InChIKey is XHYPGDCYKFXIGZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H19FN8/c21-15-4-1-5-16(11-15)29-25-19(24-26-29)18-7-6-17-13-27(9-10-28(17)18)20-14(12-22)3-2-8-23-20/h1-5,8,11,17-18H,6-7,9-10,13H2/t17-,18+/m0/s1.
What are the key properties of 2-[(6R,8aS)-6-[2-(3-fluorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile?
2-[(6R,8aS)-6-[2-(3-fluorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile has a molecular weight of 390.43 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R,8aS)-6-[2-(3-fluorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 58812325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).