3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile

C16H19FN6S — CID 128970808

IUPAC3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile
SMILESCc1ncsc1CN1C[C@@H](F)C[C@H]1CN(C)c1nccnc1C#N
InChIInChI=1S/C16H19FN6S/c1-11-15(24-10-21-11)9-23-7-12(17)5-13(23)8-22(2)16-14(6-18)19-3-4-20-16/h3-4,10,12-13H,5,7-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyXAPLLEHJYLTEHA-STQMWFEESA-N
MW346.44 g/mol
LogP2.16
Rot. Bonds5

About 3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile

3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile (PubChem CID 128970808) has the molecular formula C16H19FN6S and a molecular weight of 346.44 g/mol. Its IUPAC name is 3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile
PubChem CID128970808
Molecular FormulaC16H19FN6S
Molecular Weight346.44 g/mol
Exact Mass346.14
IUPAC Name3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile
SMILESCc1ncsc1CN1C[C@@H](F)C[C@H]1CN(C)c1nccnc1C#N
InChIInChI=1S/C16H19FN6S/c1-11-15(24-10-21-11)9-23-7-12(17)5-13(23)8-22(2)16-14(6-18)19-3-4-20-16/h3-4,10,12-13H,5,7-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyXAPLLEHJYLTEHA-STQMWFEESA-N
XLogP2.16
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile (CID 128970808) is 3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile is Cc1ncsc1CN1C[C@@H](F)C[C@H]1CN(C)c1nccnc1C#N.
What is the InChIKey of 3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile?
The InChIKey is XAPLLEHJYLTEHA-STQMWFEESA-N. The full InChI is InChI=1S/C16H19FN6S/c1-11-15(24-10-21-11)9-23-7-12(17)5-13(23)8-22(2)16-14(6-18)19-3-4-20-16/h3-4,10,12-13H,5,7-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile?
3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile has a molecular weight of 346.44 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile is sourced from PubChem (CID 128970808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).