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

C15H17FN6S — CID 128970845

IUPAC5-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]pyrazine-2-carbonitrile
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CNc2cnc(C#N)cn2)cs1
InChIInChI=1S/C15H17FN6S/c1-10-21-13(9-23-10)8-22-7-11(16)2-14(22)5-20-15-6-18-12(3-17)4-19-15/h4,6,9,11,14H,2,5,7-8H2,1H3,(H,19,20)/t11-,14-/m0/s1
InChIKeyZDVGDLMIRTUTPN-FZMZJTMJSA-N
MW332.41 g/mol
LogP2.14
Rot. Bonds5

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

5-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]pyrazine-2-carbonitrile (PubChem CID 128970845) has the molecular formula C15H17FN6S and a molecular weight of 332.41 g/mol. Its IUPAC name is 5-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]pyrazine-2-carbonitrile
PubChem CID128970845
Molecular FormulaC15H17FN6S
Molecular Weight332.41 g/mol
Exact Mass332.12
IUPAC Name5-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]pyrazine-2-carbonitrile
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CNc2cnc(C#N)cn2)cs1
InChIInChI=1S/C15H17FN6S/c1-10-21-13(9-23-10)8-22-7-11(16)2-14(22)5-20-15-6-18-12(3-17)4-19-15/h4,6,9,11,14H,2,5,7-8H2,1H3,(H,19,20)/t11-,14-/m0/s1
InChIKeyZDVGDLMIRTUTPN-FZMZJTMJSA-N
XLogP2.14
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]pyrazine-2-carbonitrile (CID 128970845) is 5-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]pyrazine-2-carbonitrile is Cc1nc(CN2C[C@@H](F)C[C@H]2CNc2cnc(C#N)cn2)cs1.
What is the InChIKey of 5-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]pyrazine-2-carbonitrile?
The InChIKey is ZDVGDLMIRTUTPN-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H17FN6S/c1-10-21-13(9-23-10)8-22-7-11(16)2-14(22)5-20-15-6-18-12(3-17)4-19-15/h4,6,9,11,14H,2,5,7-8H2,1H3,(H,19,20)/t11-,14-/m0/s1.
What are the key properties of 5-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]pyrazine-2-carbonitrile?
5-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]pyrazine-2-carbonitrile has a molecular weight of 332.41 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]pyrazine-2-carbonitrile is sourced from PubChem (CID 128970845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).