4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylic acid

C14H11ClF2N2O6 — CID 68598493

IUPAC4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylic acid
SMILESNc1cc(-c2ccc(C(O)(O)F)c(C(O)(O)F)c2)nc(C(=O)O)c1Cl
InChIInChI=1S/C14H11ClF2N2O6/c15-10-8(18)4-9(19-11(10)12(20)21)5-1-2-6(13(16,22)23)7(3-5)14(17,24)25/h1-4,22-25H,(H2,18,19)(H,20,21)
InChIKeyJFWCGXQAHYUNBH-UHFFFAOYSA-N
MW376.70 g/mol
LogP0.81
Rot. Bonds4

About 4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylic acid

4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylic acid (PubChem CID 68598493) has the molecular formula C14H11ClF2N2O6 and a molecular weight of 376.70 g/mol. Its IUPAC name is 4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylic acid
PubChem CID68598493
Molecular FormulaC14H11ClF2N2O6
Molecular Weight376.70 g/mol
Exact Mass376.03
IUPAC Name4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylic acid
SMILESNc1cc(-c2ccc(C(O)(O)F)c(C(O)(O)F)c2)nc(C(=O)O)c1Cl
InChIInChI=1S/C14H11ClF2N2O6/c15-10-8(18)4-9(19-11(10)12(20)21)5-1-2-6(13(16,22)23)7(3-5)14(17,24)25/h1-4,22-25H,(H2,18,19)(H,20,21)
InChIKeyJFWCGXQAHYUNBH-UHFFFAOYSA-N
XLogP0.81
TPSA157.13 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.70
LogP ≤ 50.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylic acid?
The IUPAC name of 4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylic acid (CID 68598493) is 4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylic acid.
What is the SMILES notation for 4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylic acid?
The canonical SMILES for 4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylic acid is Nc1cc(-c2ccc(C(O)(O)F)c(C(O)(O)F)c2)nc(C(=O)O)c1Cl.
What is the InChIKey of 4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylic acid?
The InChIKey is JFWCGXQAHYUNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2N2O6/c15-10-8(18)4-9(19-11(10)12(20)21)5-1-2-6(13(16,22)23)7(3-5)14(17,24)25/h1-4,22-25H,(H2,18,19)(H,20,21).
What are the key properties of 4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylic acid?
4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylic acid has a molecular weight of 376.70 g/mol, XLogP of 0.81, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylic acid is sourced from PubChem (CID 68598493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).