(2S)-4,4-difluoro-1-[2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride

C16H22Cl2F2N6O — CID 67000368

IUPAC(2S)-4,4-difluoro-1-[2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride
SMILESCl.Cl.N#C[C@@H]1CC(F)(F)CN1C(=O)CNC1CCN(c2cnccn2)CC1
InChIInChI=1S/C16H20F2N6O.2ClH/c17-16(18)7-13(8-19)24(11-16)15(25)10-22-12-1-5-23(6-2-12)14-9-20-3-4-21-14;;/h3-4,9,12-13,22H,1-2,5-7,10-11H2;2*1H/t13-;;/m0../s1
InChIKeyHCJRVTIJLZPAPW-GXKRWWSZSA-N
MW423.30 g/mol
LogP1.64
Rot. Bonds4

About (2S)-4,4-difluoro-1-[2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride

(2S)-4,4-difluoro-1-[2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride (PubChem CID 67000368) has the molecular formula C16H22Cl2F2N6O and a molecular weight of 423.30 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-[2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride
PubChem CID67000368
Molecular FormulaC16H22Cl2F2N6O
Molecular Weight423.30 g/mol
Exact Mass422.12
IUPAC Name(2S)-4,4-difluoro-1-[2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride
SMILESCl.Cl.N#C[C@@H]1CC(F)(F)CN1C(=O)CNC1CCN(c2cnccn2)CC1
InChIInChI=1S/C16H20F2N6O.2ClH/c17-16(18)7-13(8-19)24(11-16)15(25)10-22-12-1-5-23(6-2-12)14-9-20-3-4-21-14;;/h3-4,9,12-13,22H,1-2,5-7,10-11H2;2*1H/t13-;;/m0../s1
InChIKeyHCJRVTIJLZPAPW-GXKRWWSZSA-N
XLogP1.64
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride?
The IUPAC name of (2S)-4,4-difluoro-1-[2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride (CID 67000368) is (2S)-4,4-difluoro-1-[2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride.
What is the SMILES notation for (2S)-4,4-difluoro-1-[2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride?
The canonical SMILES for (2S)-4,4-difluoro-1-[2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride is Cl.Cl.N#C[C@@H]1CC(F)(F)CN1C(=O)CNC1CCN(c2cnccn2)CC1.
What is the InChIKey of (2S)-4,4-difluoro-1-[2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride?
The InChIKey is HCJRVTIJLZPAPW-GXKRWWSZSA-N. The full InChI is InChI=1S/C16H20F2N6O.2ClH/c17-16(18)7-13(8-19)24(11-16)15(25)10-22-12-1-5-23(6-2-12)14-9-20-3-4-21-14;;/h3-4,9,12-13,22H,1-2,5-7,10-11H2;2*1H/t13-;;/m0../s1.
What are the key properties of (2S)-4,4-difluoro-1-[2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride?
(2S)-4,4-difluoro-1-[2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride has a molecular weight of 423.30 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-1-[2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride is sourced from PubChem (CID 67000368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).