3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pyridine-4-carboxylic acid

C15H14N4O2 — CID 105062513

IUPAC3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pyridine-4-carboxylic acid
SMILESN#CCCN(Cc1cccnc1)c1cnccc1C(=O)O
InChIInChI=1S/C15H14N4O2/c16-5-2-8-19(11-12-3-1-6-17-9-12)14-10-18-7-4-13(14)15(20)21/h1,3-4,6-7,9-10H,2,8,11H2,(H,20,21)
InChIKeySFXURMLCINMUCL-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.10
Rot. Bonds6

About 3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pyridine-4-carboxylic acid

3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pyridine-4-carboxylic acid (PubChem CID 105062513) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pyridine-4-carboxylic acid
PubChem CID105062513
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pyridine-4-carboxylic acid
SMILESN#CCCN(Cc1cccnc1)c1cnccc1C(=O)O
InChIInChI=1S/C15H14N4O2/c16-5-2-8-19(11-12-3-1-6-17-9-12)14-10-18-7-4-13(14)15(20)21/h1,3-4,6-7,9-10H,2,8,11H2,(H,20,21)
InChIKeySFXURMLCINMUCL-UHFFFAOYSA-N
XLogP2.10
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-cyanoethyl(methyl)amino]pyridine-4-carboxylic acid
CID 105062562
4-chloro-2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 80690891
3-[2-(chloromethyl)-N-(pyridin-3-ylmethyl)anilino]propanenitrile
CID 28946190
2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-5-fluorobenzonitrile
CID 63669035
3-[(5-amino-1H-pyrazol-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 114991577
N-(2-cyanoethyl)-N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
CID 43401677
4-(dibenzylamino)pyridine-3-carboxylic acid
CID 130163001
1-[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62095546
3-[3-amino-N-(pyridin-3-ylmethyl)anilino]propanenitrile
CID 43132705
3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 61183826
2-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethoxy]acetic acid
CID 60662590
3-[(5,6-diamino-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 79822623

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pyridine-4-carboxylic acid (CID 105062513) is 3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pyridine-4-carboxylic acid is N#CCCN(Cc1cccnc1)c1cnccc1C(=O)O.
What is the InChIKey of 3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pyridine-4-carboxylic acid?
The InChIKey is SFXURMLCINMUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c16-5-2-8-19(11-12-3-1-6-17-9-12)14-10-18-7-4-13(14)15(20)21/h1,3-4,6-7,9-10H,2,8,11H2,(H,20,21).
What are the key properties of 3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pyridine-4-carboxylic acid?
3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pyridine-4-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 105062513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).