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

C16H20F2N6O — CID 10308936

IUPAC(2S)-4,4-difluoro-1-[2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC1CCN(c2cnccn2)CC1
InChIInChI=1S/C16H20F2N6O/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/t13-/m0/s1
InChIKeyDOFZWSHDHHCVMM-ZDUSSCGKSA-N
MW350.37 g/mol
LogP0.79
Rot. Bonds4

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

(2S)-4,4-difluoro-1-[2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 10308936) has the molecular formula C16H20F2N6O and a molecular weight of 350.37 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-[2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID10308936
Molecular FormulaC16H20F2N6O
Molecular Weight350.37 g/mol
Exact Mass350.17
IUPAC Name(2S)-4,4-difluoro-1-[2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC1CCN(c2cnccn2)CC1
InChIInChI=1S/C16H20F2N6O/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/t13-/m0/s1
InChIKeyDOFZWSHDHHCVMM-ZDUSSCGKSA-N
XLogP0.79
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-4,4-difluoro-1-[2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile with MolForge

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Related Compounds

cis-(3,3-difluoropyrrolidin-1-yl)((2S,4S)-4-(4-(pyrazin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565870
N-[2-(pyrazin-2-ylamino)ethyl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 53522071
N1-((1-(pyrazin-2-yl)piperidin-4-yl)methyl)-N2-(2,2,2-trifluoroethyl)oxalamide
CID 71786355
2-(4-pyrazin-2-ylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 35011430
2-[methyl(piperidin-4-yl)amino]-N-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]acetamide
CID 125515633
(2S)-2-(2-methylimidazol-1-yl)-N-(1-pyrazin-2-ylpiperidin-4-yl)propanamide
CID 126451759
4-Fluoro-1-[2-[(4-methyl-1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 18437362
(2S,4S)-4-fluoro-1-[2-[(8-pyrazin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 58817832
(S)-4,4-Difluoro-N-(pyrazin-2-yl)pyrrolidine-2-carboxamide
CID 59436448
(2S)-4,4-difluoro-1-[2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride
CID 67000368
1-(3,3-Difluoropyrrolidin-1-yl)-2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]ethanone
CID 67000785
4,4-difluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide
CID 68474196

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?
The IUPAC name of (2S)-4,4-difluoro-1-[2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile (CID 10308936) is (2S)-4,4-difluoro-1-[2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-4,4-difluoro-1-[2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-4,4-difluoro-1-[2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile is 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?
The InChIKey is DOFZWSHDHHCVMM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20F2N6O/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/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?
(2S)-4,4-difluoro-1-[2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 350.37 g/mol, XLogP of 0.79, 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 is sourced from PubChem (CID 10308936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).