[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(3,5,6-trimethylpyrazin-2-yl)methanone

C13H18FN3O2 — CID 128988436

IUPAC[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(3,5,6-trimethylpyrazin-2-yl)methanone
SMILESCc1nc(C)c(C(=O)N2C[C@@H](F)C[C@H]2CO)nc1C
InChIInChI=1S/C13H18FN3O2/c1-7-8(2)16-12(9(3)15-7)13(19)17-5-10(14)4-11(17)6-18/h10-11,18H,4-6H2,1-3H3/t10-,11-/m0/s1
InChIKeyPZSHHEOCWVIWCL-QWRGUYRKSA-N
MW267.30 g/mol
LogP0.95
Rot. Bonds2

About [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(3,5,6-trimethylpyrazin-2-yl)methanone

[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(3,5,6-trimethylpyrazin-2-yl)methanone (PubChem CID 128988436) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(3,5,6-trimethylpyrazin-2-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(3,5,6-trimethylpyrazin-2-yl)methanone
PubChem CID128988436
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(3,5,6-trimethylpyrazin-2-yl)methanone
SMILESCc1nc(C)c(C(=O)N2C[C@@H](F)C[C@H]2CO)nc1C
InChIInChI=1S/C13H18FN3O2/c1-7-8(2)16-12(9(3)15-7)13(19)17-5-10(14)4-11(17)6-18/h10-11,18H,4-6H2,1-3H3/t10-,11-/m0/s1
InChIKeyPZSHHEOCWVIWCL-QWRGUYRKSA-N
XLogP0.95
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(3,5,6-trimethylpyrazin-2-yl)methanone?
The IUPAC name of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(3,5,6-trimethylpyrazin-2-yl)methanone (CID 128988436) is [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(3,5,6-trimethylpyrazin-2-yl)methanone.
What is the SMILES notation for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(3,5,6-trimethylpyrazin-2-yl)methanone?
The canonical SMILES for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(3,5,6-trimethylpyrazin-2-yl)methanone is Cc1nc(C)c(C(=O)N2C[C@@H](F)C[C@H]2CO)nc1C.
What is the InChIKey of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(3,5,6-trimethylpyrazin-2-yl)methanone?
The InChIKey is PZSHHEOCWVIWCL-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-7-8(2)16-12(9(3)15-7)13(19)17-5-10(14)4-11(17)6-18/h10-11,18H,4-6H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(3,5,6-trimethylpyrazin-2-yl)methanone?
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(3,5,6-trimethylpyrazin-2-yl)methanone has a molecular weight of 267.30 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(3,5,6-trimethylpyrazin-2-yl)methanone is sourced from PubChem (CID 128988436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).