5-[[(6-cyano-2-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid

C13H11N3O3 — CID 64589940

IUPAC5-[[(6-cyano-2-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNc2cccc(C#N)n2)cc1C(=O)O
InChIInChI=1S/C13H11N3O3/c1-8-11(13(17)18)5-10(19-8)7-15-12-4-2-3-9(6-14)16-12/h2-5H,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyIROGQECCDOACIH-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.16
Rot. Bonds4

About 5-[[(6-cyano-2-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid

5-[[(6-cyano-2-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 64589940) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 5-[[(6-cyano-2-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(6-cyano-2-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID64589940
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name5-[[(6-cyano-2-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNc2cccc(C#N)n2)cc1C(=O)O
InChIInChI=1S/C13H11N3O3/c1-8-11(13(17)18)5-10(19-8)7-15-12-4-2-3-9(6-14)16-12/h2-5H,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyIROGQECCDOACIH-UHFFFAOYSA-N
XLogP2.16
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[(6-cyano-2-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid with MolForge

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Related Compounds

2-methyl-5-[[(6-methylpyridazin-3-yl)amino]methyl]furan-3-carboxylic acid
CID 114989475
5-[(3-chloro-2-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 62503103
5-[(2-cyano-3-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 79513730
5-[[(4-cyanopyridazin-3-yl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 80508614
5-[(2-chloro-4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 63094624
4-[[(6-cyano-2-pyridinyl)amino]methyl]benzoic acid
CID 64588346
2-methyl-5-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]furan-3-carboxylic acid
CID 78980675
5-[(4-ethylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103235795
2-methyl-5-[[(3-methylpyrazin-2-yl)amino]methyl]furan-3-carboxylic acid
CID 83063021
5-[[(6-cyano-2-pyridinyl)amino]methyl]pyridine-2-carboxylic acid
CID 81099512
5-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 65270189
2-methyl-5-[(4-nitroanilino)methyl]furan-3-carboxylic acid
CID 61024313

Frequently Asked Questions

What is the IUPAC name of 5-[[(6-cyano-2-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(6-cyano-2-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid (CID 64589940) is 5-[[(6-cyano-2-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(6-cyano-2-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(6-cyano-2-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNc2cccc(C#N)n2)cc1C(=O)O.
What is the InChIKey of 5-[[(6-cyano-2-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is IROGQECCDOACIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-8-11(13(17)18)5-10(19-8)7-15-12-4-2-3-9(6-14)16-12/h2-5H,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-[[(6-cyano-2-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[(6-cyano-2-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 257.25 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6-cyano-2-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 64589940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).