6-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid

C17H20FN3O2S — CID 122055605

IUPAC6-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1cccs1)c1cccc(C(=O)O)n1
InChIInChI=1S/C17H20FN3O2S/c1-20(16-6-2-5-15(19-16)17(22)23)10-13-8-12(18)9-21(13)11-14-4-3-7-24-14/h2-7,12-13H,8-11H2,1H3,(H,22,23)/t12-,13-/m0/s1
InChIKeyLPLBEPYRECINAT-STQMWFEESA-N
MW349.43 g/mol
LogP2.89
Rot. Bonds6

About 6-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid

6-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid (PubChem CID 122055605) has the molecular formula C17H20FN3O2S and a molecular weight of 349.43 g/mol. Its IUPAC name is 6-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid
PubChem CID122055605
Molecular FormulaC17H20FN3O2S
Molecular Weight349.43 g/mol
Exact Mass349.13
IUPAC Name6-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1cccs1)c1cccc(C(=O)O)n1
InChIInChI=1S/C17H20FN3O2S/c1-20(16-6-2-5-15(19-16)17(22)23)10-13-8-12(18)9-21(13)11-14-4-3-7-24-14/h2-7,12-13H,8-11H2,1H3,(H,22,23)/t12-,13-/m0/s1
InChIKeyLPLBEPYRECINAT-STQMWFEESA-N
XLogP2.89
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid (CID 122055605) is 6-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid is CN(C[C@@H]1C[C@H](F)CN1Cc1cccs1)c1cccc(C(=O)O)n1.
What is the InChIKey of 6-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid?
The InChIKey is LPLBEPYRECINAT-STQMWFEESA-N. The full InChI is InChI=1S/C17H20FN3O2S/c1-20(16-6-2-5-15(19-16)17(22)23)10-13-8-12(18)9-21(13)11-14-4-3-7-24-14/h2-7,12-13H,8-11H2,1H3,(H,22,23)/t12-,13-/m0/s1.
What are the key properties of 6-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid?
6-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 122055605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).