2-[4-[[2-(2-cyano-5-ethynylpyrrolidin-1-yl)-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid

C21H25N5O3 — CID 73227489

IUPAC2-[4-[[2-(2-cyano-5-ethynylpyrrolidin-1-yl)-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid
SMILESC#CC1CCC(C#N)N1C(=O)CNC1(C)CCN(c2cc(C(=O)O)ccn2)CC1
InChIInChI=1S/C21H25N5O3/c1-3-16-4-5-17(13-22)26(16)19(27)14-24-21(2)7-10-25(11-8-21)18-12-15(20(28)29)6-9-23-18/h1,6,9,12,16-17,24H,4-5,7-8,10-11,14H2,2H3,(H,28,29)
InChIKeyFIMRNLAKAARHPD-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.24
Rot. Bonds5

About 2-[4-[[2-(2-cyano-5-ethynylpyrrolidin-1-yl)-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid

2-[4-[[2-(2-cyano-5-ethynylpyrrolidin-1-yl)-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid (PubChem CID 73227489) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[4-[[2-(2-cyano-5-ethynylpyrrolidin-1-yl)-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-(2-cyano-5-ethynylpyrrolidin-1-yl)-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid
PubChem CID73227489
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name2-[4-[[2-(2-cyano-5-ethynylpyrrolidin-1-yl)-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid
SMILESC#CC1CCC(C#N)N1C(=O)CNC1(C)CCN(c2cc(C(=O)O)ccn2)CC1
InChIInChI=1S/C21H25N5O3/c1-3-16-4-5-17(13-22)26(16)19(27)14-24-21(2)7-10-25(11-8-21)18-12-15(20(28)29)6-9-23-18/h1,6,9,12,16-17,24H,4-5,7-8,10-11,14H2,2H3,(H,28,29)
InChIKeyFIMRNLAKAARHPD-UHFFFAOYSA-N
XLogP1.24
TPSA109.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[2-[(2S)-2-amino-5-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid
CID 70258046
(2S)-5-ethynyl-1-[2-[[4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 87716049
(2S,5R)-5-ethynyl-1-[2-[[4-methyl-1-(4-methyl-2-pyridinyl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S,5R)-5-ethynyl-1-propanoylpyrrolidine-2-carbonitrile;methane;1-methyl-4-(4-methyl-2-pyridinyl)cyclohexan-1-amine;hydroiodide
CID 161338265
5-[4-[[2-[(2S)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-3-carbonitrile
CID 154302312
(2S)-1-[2-[(4-methyl-1-pyridazin-3-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride
CID 139987544
2-[4-(hydroxymethyl)piperidin-1-yl]pyridine-4-carboxylic acid
CID 43133367
(2S,5R)-5-ethynyl-1-[2-[[1-[3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 87136707
(2S,5R)-1-[2-[[1-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
CID 87137066
2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid
CID 6484238
(2R,5S)-1-[2-(2-phenylpropan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride
CID 11667115
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pyridine-4-carboxylic acid
CID 81115228
1-(4-carbamoyl-2-pyridinyl)-4-methylpiperidine-4-carboxylic acid
CID 63124598

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2-cyano-5-ethynylpyrrolidin-1-yl)-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[4-[[2-(2-cyano-5-ethynylpyrrolidin-1-yl)-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid (CID 73227489) is 2-[4-[[2-(2-cyano-5-ethynylpyrrolidin-1-yl)-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-(2-cyano-5-ethynylpyrrolidin-1-yl)-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-[[2-(2-cyano-5-ethynylpyrrolidin-1-yl)-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid is C#CC1CCC(C#N)N1C(=O)CNC1(C)CCN(c2cc(C(=O)O)ccn2)CC1.
What is the InChIKey of 2-[4-[[2-(2-cyano-5-ethynylpyrrolidin-1-yl)-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid?
The InChIKey is FIMRNLAKAARHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-3-16-4-5-17(13-22)26(16)19(27)14-24-21(2)7-10-25(11-8-21)18-12-15(20(28)29)6-9-23-18/h1,6,9,12,16-17,24H,4-5,7-8,10-11,14H2,2H3,(H,28,29).
What are the key properties of 2-[4-[[2-(2-cyano-5-ethynylpyrrolidin-1-yl)-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid?
2-[4-[[2-(2-cyano-5-ethynylpyrrolidin-1-yl)-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid has a molecular weight of 395.46 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2-cyano-5-ethynylpyrrolidin-1-yl)-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 73227489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).