3-[(3-cyano-2-pyridinyl)amino]-2-(5-methoxycarbonyl-2-adamantyl)pyrrolidine-1-carboxylic acid

C23H28N4O4 — CID 89431911

IUPAC3-[(3-cyano-2-pyridinyl)amino]-2-(5-methoxycarbonyl-2-adamantyl)pyrrolidine-1-carboxylic acid
SMILESCOC(=O)C12CC3CC(C1)C(C1C(Nc4ncccc4C#N)CCN1C(=O)O)C(C3)C2
InChIInChI=1S/C23H28N4O4/c1-31-21(28)23-9-13-7-15(10-23)18(16(8-13)11-23)19-17(4-6-27(19)22(29)30)26-20-14(12-24)3-2-5-25-20/h2-3,5,13,15-19H,4,6-11H2,1H3,(H,25,26)(H,29,30)
InChIKeyJUHWVJIRBOEQCO-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.10
Rot. Bonds4

About 3-[(3-cyano-2-pyridinyl)amino]-2-(5-methoxycarbonyl-2-adamantyl)pyrrolidine-1-carboxylic acid

3-[(3-cyano-2-pyridinyl)amino]-2-(5-methoxycarbonyl-2-adamantyl)pyrrolidine-1-carboxylic acid (PubChem CID 89431911) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-[(3-cyano-2-pyridinyl)amino]-2-(5-methoxycarbonyl-2-adamantyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3-cyano-2-pyridinyl)amino]-2-(5-methoxycarbonyl-2-adamantyl)pyrrolidine-1-carboxylic acid
PubChem CID89431911
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name3-[(3-cyano-2-pyridinyl)amino]-2-(5-methoxycarbonyl-2-adamantyl)pyrrolidine-1-carboxylic acid
SMILESCOC(=O)C12CC3CC(C1)C(C1C(Nc4ncccc4C#N)CCN1C(=O)O)C(C3)C2
InChIInChI=1S/C23H28N4O4/c1-31-21(28)23-9-13-7-15(10-23)18(16(8-13)11-23)19-17(4-6-27(19)22(29)30)26-20-14(12-24)3-2-5-25-20/h2-3,5,13,15-19H,4,6-11H2,1H3,(H,25,26)(H,29,30)
InChIKeyJUHWVJIRBOEQCO-UHFFFAOYSA-N
XLogP3.10
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5-methoxycarbonyl-2-adamantyl) 3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 67155519
[(1R)-5-methoxycarbonyl-2-adamantyl] 3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 67155516
(2R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(2,6-dimethylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid
CID 89431794
2-[(1R,3S)-5-hydroxy-2-adamantyl]-3-(quinazolin-4-ylamino)pyrrolidine-1-carboxylic acid
CID 89431759
2-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid
CID 89431848
[5-[amino(oxido)amino]-2-adamantyl] 4-[(3-cyano-2-pyridinyl)amino]piperidine-1-carboxylate
CID 163737924
3-[[5-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
CID 89431830
3-[[5-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]-2-[(1R,3S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
CID 89431829
3-[(3-cyano-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 66030778
2-[[(3R,4S)-4-cyclopropyl-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile
CID 72889329
(3R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylic acid
CID 67480111
ethyl 4-[(3-cyano-2-pyridinyl)amino]piperidine-1-carboxylate
CID 24710040

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-2-pyridinyl)amino]-2-(5-methoxycarbonyl-2-adamantyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[(3-cyano-2-pyridinyl)amino]-2-(5-methoxycarbonyl-2-adamantyl)pyrrolidine-1-carboxylic acid (CID 89431911) is 3-[(3-cyano-2-pyridinyl)amino]-2-(5-methoxycarbonyl-2-adamantyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[(3-cyano-2-pyridinyl)amino]-2-(5-methoxycarbonyl-2-adamantyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[(3-cyano-2-pyridinyl)amino]-2-(5-methoxycarbonyl-2-adamantyl)pyrrolidine-1-carboxylic acid is COC(=O)C12CC3CC(C1)C(C1C(Nc4ncccc4C#N)CCN1C(=O)O)C(C3)C2.
What is the InChIKey of 3-[(3-cyano-2-pyridinyl)amino]-2-(5-methoxycarbonyl-2-adamantyl)pyrrolidine-1-carboxylic acid?
The InChIKey is JUHWVJIRBOEQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-31-21(28)23-9-13-7-15(10-23)18(16(8-13)11-23)19-17(4-6-27(19)22(29)30)26-20-14(12-24)3-2-5-25-20/h2-3,5,13,15-19H,4,6-11H2,1H3,(H,25,26)(H,29,30).
What are the key properties of 3-[(3-cyano-2-pyridinyl)amino]-2-(5-methoxycarbonyl-2-adamantyl)pyrrolidine-1-carboxylic acid?
3-[(3-cyano-2-pyridinyl)amino]-2-(5-methoxycarbonyl-2-adamantyl)pyrrolidine-1-carboxylic acid has a molecular weight of 424.50 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-2-pyridinyl)amino]-2-(5-methoxycarbonyl-2-adamantyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 89431911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).