[3-[[(cyanoamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)propylidene]azanium

C23H25F2N6O+ — CID 142988486

About [3-[[(cyanoamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)propylidene]azanium

[3-[[(cyanoamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)propylidene]azanium (PubChem CID 142988486) has the molecular formula C23H25F2N6O+ and a molecular weight of 439.49 g/mol. Its IUPAC name is [3-[[(cyanoamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)propylidene]azanium.

Molecular Properties

• Compound Name: [3-[[(cyanoamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)propylidene]azanium
• PubChem CID: 142988486
• Molecular Formula: C23H25F2N6O+
• Molecular Weight: 439.49 g/mol
• Exact Mass: 439.21
• IUPAC Name: [3-[[(cyanoamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)propylidene]azanium
• SMILES: N#CN/C(=N\CC(C(=[NH2+])c1ccc(F)cc1)N1CCCC1=O)NCCc1ccccc1F
• InChI: InChI=1S/C23H24F2N6O/c24-18-9-7-17(8-10-18)22(27)20(31-13-3-6-21(31)32)14-29-23(30-15-26)28-12-11-16-4-1-2-5-19(16)25/h1-2,4-5,7-10,20,27H,3,6,11-14H2,(H2,28,29,30)/p+1
• InChIKey: VGQMKOKEMIOPSV-UHFFFAOYSA-O
• XLogP: 0.76
• TPSA: 106.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.49
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[(cyanoamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)propylidene]azanium?

The IUPAC name of [3-[[(cyanoamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)propylidene]azanium (CID 142988486) is [3-[[(cyanoamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)propylidene]azanium.

What is the SMILES notation for [3-[[(cyanoamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)propylidene]azanium?

The canonical SMILES for [3-[[(cyanoamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)propylidene]azanium is N#CN/C(=N\CC(C(=[NH2+])c1ccc(F)cc1)N1CCCC1=O)NCCc1ccccc1F.

What is the InChIKey of [3-[[(cyanoamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)propylidene]azanium?

The InChIKey is VGQMKOKEMIOPSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24F2N6O/c24-18-9-7-17(8-10-18)22(27)20(31-13-3-6-21(31)32)14-29-23(30-15-26)28-12-11-16-4-1-2-5-19(16)25/h1-2,4-5,7-10,20,27H,3,6,11-14H2,(H2,28,29,30)/p+1.

What are the key properties of [3-[[(cyanoamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)propylidene]azanium?

[3-[[(cyanoamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)propylidene]azanium has a molecular weight of 439.49 g/mol, XLogP of 0.76, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(cyanoamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)propylidene]azanium is sourced from PubChem (CID 142988486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).