5-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid

C15H17FN4O2S — CID 122055535

IUPAC5-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(NC[C@@H]2C[C@H](F)CN2Cc2cccs2)cn1
InChIInChI=1S/C15H17FN4O2S/c16-10-4-11(20(8-10)9-12-2-1-3-23-12)5-18-14-7-17-13(6-19-14)15(21)22/h1-3,6-7,10-11H,4-5,8-9H2,(H,18,19)(H,21,22)/t10-,11-/m0/s1
InChIKeyANCGVRMKSQTZPD-QWRGUYRKSA-N
MW336.39 g/mol
LogP2.26
Rot. Bonds6

About 5-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid

5-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid (PubChem CID 122055535) has the molecular formula C15H17FN4O2S and a molecular weight of 336.39 g/mol. Its IUPAC name is 5-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid
PubChem CID122055535
Molecular FormulaC15H17FN4O2S
Molecular Weight336.39 g/mol
Exact Mass336.11
IUPAC Name5-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(NC[C@@H]2C[C@H](F)CN2Cc2cccs2)cn1
InChIInChI=1S/C15H17FN4O2S/c16-10-4-11(20(8-10)9-12-2-1-3-23-12)5-18-14-7-17-13(6-19-14)15(21)22/h1-3,6-7,10-11H,4-5,8-9H2,(H,18,19)(H,21,22)/t10-,11-/m0/s1
InChIKeyANCGVRMKSQTZPD-QWRGUYRKSA-N
XLogP2.26
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid with MolForge

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Related Compounds

N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 129006478
1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 119030851
(3S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]oxan-3-amine
CID 129330295
1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea
CID 128991026
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxycyclohexan-1-amine
CID 128990772
5-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]pyrazine-2-carboxylic acid
CID 122053923
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide
CID 128972408
[3-[[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]methyl]oxetan-3-yl]methanol
CID 128974310
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-(tetrazol-1-yl)acetamide
CID 128973042
5-[[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]methyl]-1,3-thiazol-2-amine
CID 120905352
5-[[1-[(3-chlorophenyl)methyl]piperidin-2-yl]methylamino]pyrazine-2-carboxylic acid
CID 122053736
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-pyridin-3-ylacetamide
CID 128991837

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid (CID 122055535) is 5-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid is O=C(O)c1cnc(NC[C@@H]2C[C@H](F)CN2Cc2cccs2)cn1.
What is the InChIKey of 5-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid?
The InChIKey is ANCGVRMKSQTZPD-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H17FN4O2S/c16-10-4-11(20(8-10)9-12-2-1-3-23-12)5-18-14-7-17-13(6-19-14)15(21)22/h1-3,6-7,10-11H,4-5,8-9H2,(H,18,19)(H,21,22)/t10-,11-/m0/s1.
What are the key properties of 5-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid?
5-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122055535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).