3-[(8aS)-6-[2-(5-chloro-2-fluorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile

C20H17ClFN5 — CID 71215296

IUPAC3-[(8aS)-6-[2-(5-chloro-2-fluorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCN2C(C#Cc3cc(Cl)ccc3F)CC[C@H]2C1
InChIInChI=1S/C20H17ClFN5/c21-15-2-6-18(22)14(11-15)1-3-16-4-5-17-13-26(9-10-27(16)17)20-19(12-23)24-7-8-25-20/h2,6-8,11,16-17H,4-5,9-10,13H2/t16?,17-/m0/s1
InChIKeyZJXPOLPHDPMJPV-DJNXLDHESA-N
MW381.84 g/mol
LogP2.85
Rot. Bonds1

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

3-[(8aS)-6-[2-(5-chloro-2-fluorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile (PubChem CID 71215296) has the molecular formula C20H17ClFN5 and a molecular weight of 381.84 g/mol. Its IUPAC name is 3-[(8aS)-6-[2-(5-chloro-2-fluorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(8aS)-6-[2-(5-chloro-2-fluorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile
PubChem CID71215296
Molecular FormulaC20H17ClFN5
Molecular Weight381.84 g/mol
Exact Mass381.12
IUPAC Name3-[(8aS)-6-[2-(5-chloro-2-fluorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCN2C(C#Cc3cc(Cl)ccc3F)CC[C@H]2C1
InChIInChI=1S/C20H17ClFN5/c21-15-2-6-18(22)14(11-15)1-3-16-4-5-17-13-26(9-10-27(16)17)20-19(12-23)24-7-8-25-20/h2,6-8,11,16-17H,4-5,9-10,13H2/t16?,17-/m0/s1
InChIKeyZJXPOLPHDPMJPV-DJNXLDHESA-N
XLogP2.85
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(8aS)-6-[2-(5-chloro-2-fluorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(8aS)-6-[2-(5-chloro-2-fluorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile (CID 71215296) is 3-[(8aS)-6-[2-(5-chloro-2-fluorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(8aS)-6-[2-(5-chloro-2-fluorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(8aS)-6-[2-(5-chloro-2-fluorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile is N#Cc1nccnc1N1CCN2C(C#Cc3cc(Cl)ccc3F)CC[C@H]2C1.
What is the InChIKey of 3-[(8aS)-6-[2-(5-chloro-2-fluorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile?
The InChIKey is ZJXPOLPHDPMJPV-DJNXLDHESA-N. The full InChI is InChI=1S/C20H17ClFN5/c21-15-2-6-18(22)14(11-15)1-3-16-4-5-17-13-26(9-10-27(16)17)20-19(12-23)24-7-8-25-20/h2,6-8,11,16-17H,4-5,9-10,13H2/t16?,17-/m0/s1.
What are the key properties of 3-[(8aS)-6-[2-(5-chloro-2-fluorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile?
3-[(8aS)-6-[2-(5-chloro-2-fluorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile has a molecular weight of 381.84 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8aS)-6-[2-(5-chloro-2-fluorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 71215296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).