2-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile

C21H32F2N6 — CID 86632491

About 2-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile

2-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile (PubChem CID 86632491) has the molecular formula C21H32F2N6 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile
• PubChem CID: 86632491
• Molecular Formula: C21H32F2N6
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.27
• IUPAC Name: 2-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile
• SMILES: CC1CCCN1CCCN1CCN(CCCN2CCC(F)(F)C2)C1=C(C#N)C#N
• InChI: InChI=1S/C21H32F2N6/c1-18-5-2-8-27(18)9-4-11-29-14-13-28(20(29)19(15-24)16-25)10-3-7-26-12-6-21(22,23)17-26/h18H,2-14,17H2,1H3
• InChIKey: IZQIVBLDGHPESQ-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 60.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.53
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile?

The IUPAC name of 2-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile (CID 86632491) is 2-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile is CC1CCCN1CCCN1CCN(CCCN2CCC(F)(F)C2)C1=C(C#N)C#N.

What is the InChIKey of 2-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile?

The InChIKey is IZQIVBLDGHPESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2N6/c1-18-5-2-8-27(18)9-4-11-29-14-13-28(20(29)19(15-24)16-25)10-3-7-26-12-6-21(22,23)17-26/h18H,2-14,17H2,1H3.

What are the key properties of 2-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile?

2-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile has a molecular weight of 406.53 g/mol, XLogP of 2.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 86632491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).