5-[[(3-chloro-4-cyano-2-pyridinyl)amino]methyl]furan-2-carboxylic acid

C12H8ClN3O3 — CID 107056526

IUPAC5-[[(3-chloro-4-cyano-2-pyridinyl)amino]methyl]furan-2-carboxylic acid
SMILESN#Cc1ccnc(NCc2ccc(C(=O)O)o2)c1Cl
InChIInChI=1S/C12H8ClN3O3/c13-10-7(5-14)3-4-15-11(10)16-6-8-1-2-9(19-8)12(17)18/h1-4H,6H2,(H,15,16)(H,17,18)
InChIKeyQUPOVAOWODIJSY-UHFFFAOYSA-N
MW277.67 g/mol
LogP2.51
Rot. Bonds4

About 5-[[(3-chloro-4-cyano-2-pyridinyl)amino]methyl]furan-2-carboxylic acid

5-[[(3-chloro-4-cyano-2-pyridinyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 107056526) has the molecular formula C12H8ClN3O3 and a molecular weight of 277.67 g/mol. Its IUPAC name is 5-[[(3-chloro-4-cyano-2-pyridinyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(3-chloro-4-cyano-2-pyridinyl)amino]methyl]furan-2-carboxylic acid
PubChem CID107056526
Molecular FormulaC12H8ClN3O3
Molecular Weight277.67 g/mol
Exact Mass277.03
IUPAC Name5-[[(3-chloro-4-cyano-2-pyridinyl)amino]methyl]furan-2-carboxylic acid
SMILESN#Cc1ccnc(NCc2ccc(C(=O)O)o2)c1Cl
InChIInChI=1S/C12H8ClN3O3/c13-10-7(5-14)3-4-15-11(10)16-6-8-1-2-9(19-8)12(17)18/h1-4H,6H2,(H,15,16)(H,17,18)
InChIKeyQUPOVAOWODIJSY-UHFFFAOYSA-N
XLogP2.51
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.67
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[(3-chloro-4-cyano-2-pyridinyl)amino]methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

5-[[(4-cyanopyrimidin-2-yl)amino]methyl]furan-2-carboxylic acid
CID 107543095
3-chloro-2-(1,3-thiazol-4-ylmethylamino)pyridine-4-carbonitrile
CID 107057764
3-chloro-2-[[4-(trifluoromethyl)phenyl]methylamino]pyridine-4-carbonitrile
CID 107057599
3-chloro-2-[(5-methylpyrazin-2-yl)methylamino]pyridine-4-carbonitrile
CID 107057587
3-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-4-carbonitrile
CID 107056731
2-[2-[(3-chloro-4-cyano-2-pyridinyl)amino]ethyl]benzoic acid
CID 107056431
2-[(2-amino-2-methylpropyl)amino]-3-chloropyridine-4-carbonitrile
CID 107061368
3-chloro-2-(prop-2-enylamino)pyridine-4-carbonitrile
CID 107056845
5-[[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]methyl]furan-2-carboxylic acid
CID 104729690
2-[(5-methylfuran-2-yl)methylamino]pyridine-3-carbonitrile
CID 62523720
3-chloro-2-(2-methylsulfinylethylamino)pyridine-4-carbonitrile
CID 107058420
5-[(2-chloro-3-methylanilino)methyl]furan-2-carboxylic acid
CID 114250964

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-chloro-4-cyano-2-pyridinyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(3-chloro-4-cyano-2-pyridinyl)amino]methyl]furan-2-carboxylic acid (CID 107056526) is 5-[[(3-chloro-4-cyano-2-pyridinyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(3-chloro-4-cyano-2-pyridinyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(3-chloro-4-cyano-2-pyridinyl)amino]methyl]furan-2-carboxylic acid is N#Cc1ccnc(NCc2ccc(C(=O)O)o2)c1Cl.
What is the InChIKey of 5-[[(3-chloro-4-cyano-2-pyridinyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is QUPOVAOWODIJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O3/c13-10-7(5-14)3-4-15-11(10)16-6-8-1-2-9(19-8)12(17)18/h1-4H,6H2,(H,15,16)(H,17,18).
What are the key properties of 5-[[(3-chloro-4-cyano-2-pyridinyl)amino]methyl]furan-2-carboxylic acid?
5-[[(3-chloro-4-cyano-2-pyridinyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 277.67 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-chloro-4-cyano-2-pyridinyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 107056526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).