4-[5-[[(4-amino-5-cyano-6-ethoxypyridine-2-carbonyl)amino]methyl]-2-pyridinyl]benzoic acid

C22H19N5O4 — CID 11846287

IUPAC4-[5-[[(4-amino-5-cyano-6-ethoxypyridine-2-carbonyl)amino]methyl]-2-pyridinyl]benzoic acid
SMILESCCOc1nc(C(=O)NCc2ccc(-c3ccc(C(=O)O)cc3)nc2)cc(N)c1C#N
InChIInChI=1S/C22H19N5O4/c1-2-31-21-16(10-23)17(24)9-19(27-21)20(28)26-12-13-3-8-18(25-11-13)14-4-6-15(7-5-14)22(29)30/h3-9,11H,2,12H2,1H3,(H2,24,27)(H,26,28)(H,29,30)
InChIKeyJPSDPJFIFFHAFG-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.62
Rot. Bonds7

About 4-[5-[[(4-amino-5-cyano-6-ethoxypyridine-2-carbonyl)amino]methyl]-2-pyridinyl]benzoic acid

4-[5-[[(4-amino-5-cyano-6-ethoxypyridine-2-carbonyl)amino]methyl]-2-pyridinyl]benzoic acid (PubChem CID 11846287) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 4-[5-[[(4-amino-5-cyano-6-ethoxypyridine-2-carbonyl)amino]methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[5-[[(4-amino-5-cyano-6-ethoxypyridine-2-carbonyl)amino]methyl]-2-pyridinyl]benzoic acid
PubChem CID11846287
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Name4-[5-[[(4-amino-5-cyano-6-ethoxypyridine-2-carbonyl)amino]methyl]-2-pyridinyl]benzoic acid
SMILESCCOc1nc(C(=O)NCc2ccc(-c3ccc(C(=O)O)cc3)nc2)cc(N)c1C#N
InChIInChI=1S/C22H19N5O4/c1-2-31-21-16(10-23)17(24)9-19(27-21)20(28)26-12-13-3-8-18(25-11-13)14-4-6-15(7-5-14)22(29)30/h3-9,11H,2,12H2,1H3,(H2,24,27)(H,26,28)(H,29,30)
InChIKeyJPSDPJFIFFHAFG-UHFFFAOYSA-N
XLogP2.62
TPSA151.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(4-amino-5-cyano-6-ethoxypyridine-2-carbonyl)amino]methyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[5-[[(4-amino-5-cyano-6-ethoxypyridine-2-carbonyl)amino]methyl]-2-pyridinyl]benzoic acid (CID 11846287) is 4-[5-[[(4-amino-5-cyano-6-ethoxypyridine-2-carbonyl)amino]methyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[5-[[(4-amino-5-cyano-6-ethoxypyridine-2-carbonyl)amino]methyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[5-[[(4-amino-5-cyano-6-ethoxypyridine-2-carbonyl)amino]methyl]-2-pyridinyl]benzoic acid is CCOc1nc(C(=O)NCc2ccc(-c3ccc(C(=O)O)cc3)nc2)cc(N)c1C#N.
What is the InChIKey of 4-[5-[[(4-amino-5-cyano-6-ethoxypyridine-2-carbonyl)amino]methyl]-2-pyridinyl]benzoic acid?
The InChIKey is JPSDPJFIFFHAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-2-31-21-16(10-23)17(24)9-19(27-21)20(28)26-12-13-3-8-18(25-11-13)14-4-6-15(7-5-14)22(29)30/h3-9,11H,2,12H2,1H3,(H2,24,27)(H,26,28)(H,29,30).
What are the key properties of 4-[5-[[(4-amino-5-cyano-6-ethoxypyridine-2-carbonyl)amino]methyl]-2-pyridinyl]benzoic acid?
4-[5-[[(4-amino-5-cyano-6-ethoxypyridine-2-carbonyl)amino]methyl]-2-pyridinyl]benzoic acid has a molecular weight of 417.43 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(4-amino-5-cyano-6-ethoxypyridine-2-carbonyl)amino]methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 11846287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).