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

C21H32F2N6 — CID 86632491

IUPAC2-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile
SMILESCC1CCCN1CCCN1CCN(CCCN2CCC(F)(F)C2)C1=C(C#N)C#N
InChIInChI=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
InChIKeyIZQIVBLDGHPESQ-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.47
Rot. Bonds8

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 Name2-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile
PubChem CID86632491
Molecular FormulaC21H32F2N6
Molecular Weight406.53 g/mol
Exact Mass406.27
IUPAC Name2-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile
SMILESCC1CCCN1CCCN1CCN(CCCN2CCC(F)(F)C2)C1=C(C#N)C#N
InChIInChI=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
InChIKeyIZQIVBLDGHPESQ-UHFFFAOYSA-N
XLogP2.47
TPSA60.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).