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

C16H18FN3O2S — CID 122055536

IUPAC6-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(NC[C@@H]2C[C@H](F)CN2Cc2cccs2)n1
InChIInChI=1S/C16H18FN3O2S/c17-11-7-12(20(9-11)10-13-3-2-6-23-13)8-18-15-5-1-4-14(19-15)16(21)22/h1-6,11-12H,7-10H2,(H,18,19)(H,21,22)/t11-,12-/m0/s1
InChIKeyZVFTVQIBVDXSTA-RYUDHWBXSA-N
MW335.40 g/mol
LogP2.87
Rot. Bonds6

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

6-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid (PubChem CID 122055536) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is 6-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid
PubChem CID122055536
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC Name6-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(NC[C@@H]2C[C@H](F)CN2Cc2cccs2)n1
InChIInChI=1S/C16H18FN3O2S/c17-11-7-12(20(9-11)10-13-3-2-6-23-13)8-18-15-5-1-4-14(19-15)16(21)22/h1-6,11-12H,7-10H2,(H,18,19)(H,21,22)/t11-,12-/m0/s1
InChIKeyZVFTVQIBVDXSTA-RYUDHWBXSA-N
XLogP2.87
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[2-(Dimethylamino)ethylamino]thieno[3,2-c]pyridine-6-carboxylic acid
CID 53320598
4-Pyrrolidin-1-ylthieno[3,2-c]pyridine-6-carboxylic acid
CID 53316656
6-[[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]amino]pyridine-2-carboxylic acid
CID 122057494
6-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid
CID 58642417
6-[3-[5-[[4-(3,4-Difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid
CID 72378976
6-[[2-(4-Fluorophenyl)sulfanylacetyl]amino]pyridine-2-carboxylic acid
CID 63641644
6-[[2-(2-Fluorophenyl)sulfanylacetyl]amino]pyridine-2-carboxylic acid
CID 63643417
6-[2-(Trifluoromethylsulfanyl)ethylamino]pyridine-2-carboxylic acid
CID 106429565
2-Thiophen-2-yl-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]acetic acid
CID 115284496
6-[Methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]pyridine-2-carboxylic acid
CID 122048891
6-[2-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]ethylamino]pyridine-2-carboxylic acid
CID 122054067
6-[1-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyridine-2-carboxylic acid
CID 122054099

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid (CID 122055536) is 6-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid is O=C(O)c1cccc(NC[C@@H]2C[C@H](F)CN2Cc2cccs2)n1.
What is the InChIKey of 6-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid?
The InChIKey is ZVFTVQIBVDXSTA-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c17-11-7-12(20(9-11)10-13-3-2-6-23-13)8-18-15-5-1-4-14(19-15)16(21)22/h1-6,11-12H,7-10H2,(H,18,19)(H,21,22)/t11-,12-/m0/s1.
What are the key properties of 6-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid?
6-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 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]methylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 122055536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).