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

C15H25ClF2N4O3S — CID 69371969

IUPAC(2S)-4,4-difluoro-1-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride
SMILESCC(C)S(=O)(=O)N1CCC(NCC(=O)N2CC(F)(F)C[C@H]2C#N)CC1.Cl
InChIInChI=1S/C15H24F2N4O3S.ClH/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;1H/t13-;/m0./s1
InChIKeyZXVGWXASMBTSES-ZOWNYOTGSA-N
MW414.91 g/mol
LogP0.96
Rot. Bonds5

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

(2S)-4,4-difluoro-1-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride (PubChem CID 69371969) has the molecular formula C15H25ClF2N4O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride
PubChem CID69371969
Molecular FormulaC15H25ClF2N4O3S
Molecular Weight414.91 g/mol
Exact Mass414.13
IUPAC Name(2S)-4,4-difluoro-1-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride
SMILESCC(C)S(=O)(=O)N1CCC(NCC(=O)N2CC(F)(F)C[C@H]2C#N)CC1.Cl
InChIInChI=1S/C15H24F2N4O3S.ClH/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;1H/t13-;/m0./s1
InChIKeyZXVGWXASMBTSES-ZOWNYOTGSA-N
XLogP0.96
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride?
The IUPAC name of (2S)-4,4-difluoro-1-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride (CID 69371969) is (2S)-4,4-difluoro-1-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride.
What is the SMILES notation for (2S)-4,4-difluoro-1-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride?
The canonical SMILES for (2S)-4,4-difluoro-1-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride is CC(C)S(=O)(=O)N1CCC(NCC(=O)N2CC(F)(F)C[C@H]2C#N)CC1.Cl.
What is the InChIKey of (2S)-4,4-difluoro-1-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride?
The InChIKey is ZXVGWXASMBTSES-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H24F2N4O3S.ClH/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;1H/t13-;/m0./s1.
What are the key properties of (2S)-4,4-difluoro-1-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride?
(2S)-4,4-difluoro-1-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride has a molecular weight of 414.91 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-1-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride is sourced from PubChem (CID 69371969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).