4,4-difluoro-1-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile

C15H24F2N4O3S — CID 21090328

IUPAC4,4-difluoro-1-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC(C)S(=O)(=O)N1CCC(NCC(=O)N2CC(F)(F)CC2C#N)CC1
InChIInChI=1S/C15H24F2N4O3S/c1-11(2)25(23,24)20-5-3-12(4-6-20)19-9-14(22)21-10-15(16,17)7-13(21)8-18/h11-13,19H,3-7,9-10H2,1-2H3
InChIKeyOPUFELCSQJILAQ-UHFFFAOYSA-N
MW378.45 g/mol
LogP0.54
Rot. Bonds5

About 4,4-difluoro-1-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile

4,4-difluoro-1-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 21090328) has the molecular formula C15H24F2N4O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 4,4-difluoro-1-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name4,4-difluoro-1-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID21090328
Molecular FormulaC15H24F2N4O3S
Molecular Weight378.45 g/mol
Exact Mass378.15
IUPAC Name4,4-difluoro-1-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC(C)S(=O)(=O)N1CCC(NCC(=O)N2CC(F)(F)CC2C#N)CC1
InChIInChI=1S/C15H24F2N4O3S/c1-11(2)25(23,24)20-5-3-12(4-6-20)19-9-14(22)21-10-15(16,17)7-13(21)8-18/h11-13,19H,3-7,9-10H2,1-2H3
InChIKeyOPUFELCSQJILAQ-UHFFFAOYSA-N
XLogP0.54
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 4,4-difluoro-1-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile (CID 21090328) is 4,4-difluoro-1-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 4,4-difluoro-1-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 4,4-difluoro-1-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile is CC(C)S(=O)(=O)N1CCC(NCC(=O)N2CC(F)(F)CC2C#N)CC1.
What is the InChIKey of 4,4-difluoro-1-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is OPUFELCSQJILAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2N4O3S/c1-11(2)25(23,24)20-5-3-12(4-6-20)19-9-14(22)21-10-15(16,17)7-13(21)8-18/h11-13,19H,3-7,9-10H2,1-2H3.
What are the key properties of 4,4-difluoro-1-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile?
4,4-difluoro-1-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 378.45 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 21090328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).