[(2R)-2-(4-fluorophenyl)cyclopropyl]methylidene-[3-[6-(4-methylpiperazin-1-yl)-5-oxo-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]propyl]azanium

C30H34FN8O+ — CID 153362988

About [(2R)-2-(4-fluorophenyl)cyclopropyl]methylidene-[3-[6-(4-methylpiperazin-1-yl)-5-oxo-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]propyl]azanium

[(2R)-2-(4-fluorophenyl)cyclopropyl]methylidene-[3-[6-(4-methylpiperazin-1-yl)-5-oxo-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]propyl]azanium (PubChem CID 153362988) has the molecular formula C30H34FN8O+ and a molecular weight of 541.66 g/mol. Its IUPAC name is [(2R)-2-(4-fluorophenyl)cyclopropyl]methylidene-[3-[6-(4-methylpiperazin-1-yl)-5-oxo-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]propyl]azanium.

Molecular Properties

• Compound Name: [(2R)-2-(4-fluorophenyl)cyclopropyl]methylidene-[3-[6-(4-methylpiperazin-1-yl)-5-oxo-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]propyl]azanium
• PubChem CID: 153362988
• Molecular Formula: C30H34FN8O+
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.28
• IUPAC Name: [(2R)-2-(4-fluorophenyl)cyclopropyl]methylidene-[3-[6-(4-methylpiperazin-1-yl)-5-oxo-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]propyl]azanium
• SMILES: CN1CCN(c2nc(CCC/[NH+]=C/C3C[C@H]3c3ccc(F)cc3)cn(-c3ccc(-n4ccnn4)cc3)c2=O)CC1
• InChI: InChI=1S/C30H33FN8O/c1-36-15-17-37(18-16-36)29-30(40)38(26-8-10-27(11-9-26)39-14-13-33-35-39)21-25(34-29)3-2-12-32-20-23-19-28(23)22-4-6-24(31)7-5-22/h4-11,13-14,20-21,23,28H,2-3,12,15-19H2,1H3/p+1/b32-20+/t23?,28-/m0/s1
• InChIKey: XZFQKMLZCJEEKO-OJHSVTEFSA-O
• XLogP: 1.59
• TPSA: 86.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(4-fluorophenyl)cyclopropyl]methylidene-[3-[6-(4-methylpiperazin-1-yl)-5-oxo-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]propyl]azanium?

The IUPAC name of [(2R)-2-(4-fluorophenyl)cyclopropyl]methylidene-[3-[6-(4-methylpiperazin-1-yl)-5-oxo-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]propyl]azanium (CID 153362988) is [(2R)-2-(4-fluorophenyl)cyclopropyl]methylidene-[3-[6-(4-methylpiperazin-1-yl)-5-oxo-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]propyl]azanium.

What is the SMILES notation for [(2R)-2-(4-fluorophenyl)cyclopropyl]methylidene-[3-[6-(4-methylpiperazin-1-yl)-5-oxo-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]propyl]azanium?

The canonical SMILES for [(2R)-2-(4-fluorophenyl)cyclopropyl]methylidene-[3-[6-(4-methylpiperazin-1-yl)-5-oxo-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]propyl]azanium is CN1CCN(c2nc(CCC/[NH+]=C/C3C[C@H]3c3ccc(F)cc3)cn(-c3ccc(-n4ccnn4)cc3)c2=O)CC1.

What is the InChIKey of [(2R)-2-(4-fluorophenyl)cyclopropyl]methylidene-[3-[6-(4-methylpiperazin-1-yl)-5-oxo-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]propyl]azanium?

The InChIKey is XZFQKMLZCJEEKO-OJHSVTEFSA-O. The full InChI is InChI=1S/C30H33FN8O/c1-36-15-17-37(18-16-36)29-30(40)38(26-8-10-27(11-9-26)39-14-13-33-35-39)21-25(34-29)3-2-12-32-20-23-19-28(23)22-4-6-24(31)7-5-22/h4-11,13-14,20-21,23,28H,2-3,12,15-19H2,1H3/p+1/b32-20+/t23?,28-/m0/s1.

What are the key properties of [(2R)-2-(4-fluorophenyl)cyclopropyl]methylidene-[3-[6-(4-methylpiperazin-1-yl)-5-oxo-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]propyl]azanium?

[(2R)-2-(4-fluorophenyl)cyclopropyl]methylidene-[3-[6-(4-methylpiperazin-1-yl)-5-oxo-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]propyl]azanium has a molecular weight of 541.66 g/mol, XLogP of 1.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(4-fluorophenyl)cyclopropyl]methylidene-[3-[6-(4-methylpiperazin-1-yl)-5-oxo-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]propyl]azanium is sourced from PubChem (CID 153362988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).