3-[5-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-1H-imidazol-1-ium-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine

C28H34FN8+ — CID 163530100

About 3-[5-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-1H-imidazol-1-ium-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine

3-[5-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-1H-imidazol-1-ium-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine (PubChem CID 163530100) has the molecular formula C28H34FN8+ and a molecular weight of 501.63 g/mol. Its IUPAC name is 3-[5-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-1H-imidazol-1-ium-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine.

Molecular Properties

• Compound Name: 3-[5-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-1H-imidazol-1-ium-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine
• PubChem CID: 163530100
• Molecular Formula: C28H34FN8+
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.29
• IUPAC Name: 3-[5-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-1H-imidazol-1-ium-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine
• SMILES: [H]/N=C(/C=CC1=NC=C(c2cccc(N3CCN(C4CNC4)CC3)n2)[NH2+]1)N1CCCC1c1cccc(F)c1
• InChI: InChI=1S/C28H33FN8/c29-21-5-1-4-20(16-21)25-7-3-11-37(25)26(30)9-10-27-32-19-24(33-27)23-6-2-8-28(34-23)36-14-12-35(13-15-36)22-17-31-18-22/h1-2,4-6,8-10,16,19,22,25,30-31H,3,7,11-15,17-18H2,(H,32,33)/p+1/b10-9?,30-26-
• InChIKey: DSFYISXOUNUXND-HKAMMCIXSA-O
• XLogP: 1.96
• TPSA: 87.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-1H-imidazol-1-ium-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine?

The IUPAC name of 3-[5-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-1H-imidazol-1-ium-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine (CID 163530100) is 3-[5-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-1H-imidazol-1-ium-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine.

What is the SMILES notation for 3-[5-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-1H-imidazol-1-ium-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine?

The canonical SMILES for 3-[5-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-1H-imidazol-1-ium-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine is [H]/N=C(/C=CC1=NC=C(c2cccc(N3CCN(C4CNC4)CC3)n2)[NH2+]1)N1CCCC1c1cccc(F)c1.

What is the InChIKey of 3-[5-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-1H-imidazol-1-ium-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine?

The InChIKey is DSFYISXOUNUXND-HKAMMCIXSA-O. The full InChI is InChI=1S/C28H33FN8/c29-21-5-1-4-20(16-21)25-7-3-11-37(25)26(30)9-10-27-32-19-24(33-27)23-6-2-8-28(34-23)36-14-12-35(13-15-36)22-17-31-18-22/h1-2,4-6,8-10,16,19,22,25,30-31H,3,7,11-15,17-18H2,(H,32,33)/p+1/b10-9?,30-26-.

What are the key properties of 3-[5-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-1H-imidazol-1-ium-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine?

3-[5-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-1H-imidazol-1-ium-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine has a molecular weight of 501.63 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-1H-imidazol-1-ium-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine is sourced from PubChem (CID 163530100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).