(6E)-1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-[2-imino-2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]ethylidene]-2,3-dihydropyrazin-5-amine

C21H24Cl2FN7O — CID 147590326

About (6E)-1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-[2-imino-2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]ethylidene]-2,3-dihydropyrazin-5-amine

(6E)-1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-[2-imino-2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]ethylidene]-2,3-dihydropyrazin-5-amine (PubChem CID 147590326) has the molecular formula C21H24Cl2FN7O and a molecular weight of 480.38 g/mol. Its IUPAC name is (6E)-1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-[2-imino-2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]ethylidene]-2,3-dihydropyrazin-5-amine.

Molecular Properties

• Compound Name: (6E)-1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-[2-imino-2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]ethylidene]-2,3-dihydropyrazin-5-amine
• PubChem CID: 147590326
• Molecular Formula: C21H24Cl2FN7O
• Molecular Weight: 480.38 g/mol
• Exact Mass: 479.14
• IUPAC Name: (6E)-1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-[2-imino-2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]ethylidene]-2,3-dihydropyrazin-5-amine
• SMILES: [H]/N=C(/C=C1\C(N)=NCCN1[C@H](C)c1c(Cl)ccc(F)c1Cl)c1noc(C2CCN(C)C2)n1
• InChI: InChI=1S/C21H24Cl2FN7O/c1-11(17-13(22)3-4-14(24)18(17)23)31-8-6-27-19(26)16(31)9-15(25)20-28-21(32-29-20)12-5-7-30(2)10-12/h3-4,9,11-12,25H,5-8,10H2,1-2H3,(H2,26,27)/b16-9+,25-15-/t11-,12?/m1/s1
• InChIKey: FYEAJTWKXNWFEA-YZNFPIFUSA-N
• XLogP: 3.62
• TPSA: 107.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.38
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E)-1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-[2-imino-2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]ethylidene]-2,3-dihydropyrazin-5-amine?

The IUPAC name of (6E)-1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-[2-imino-2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]ethylidene]-2,3-dihydropyrazin-5-amine (CID 147590326) is (6E)-1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-[2-imino-2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]ethylidene]-2,3-dihydropyrazin-5-amine.

What is the SMILES notation for (6E)-1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-[2-imino-2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]ethylidene]-2,3-dihydropyrazin-5-amine?

The canonical SMILES for (6E)-1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-[2-imino-2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]ethylidene]-2,3-dihydropyrazin-5-amine is [H]/N=C(/C=C1\C(N)=NCCN1[C@H](C)c1c(Cl)ccc(F)c1Cl)c1noc(C2CCN(C)C2)n1.

What is the InChIKey of (6E)-1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-[2-imino-2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]ethylidene]-2,3-dihydropyrazin-5-amine?

The InChIKey is FYEAJTWKXNWFEA-YZNFPIFUSA-N. The full InChI is InChI=1S/C21H24Cl2FN7O/c1-11(17-13(22)3-4-14(24)18(17)23)31-8-6-27-19(26)16(31)9-15(25)20-28-21(32-29-20)12-5-7-30(2)10-12/h3-4,9,11-12,25H,5-8,10H2,1-2H3,(H2,26,27)/b16-9+,25-15-/t11-,12?/m1/s1.

What are the key properties of (6E)-1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-[2-imino-2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]ethylidene]-2,3-dihydropyrazin-5-amine?

(6E)-1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-[2-imino-2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]ethylidene]-2,3-dihydropyrazin-5-amine has a molecular weight of 480.38 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-[2-imino-2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]ethylidene]-2,3-dihydropyrazin-5-amine is sourced from PubChem (CID 147590326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).