2-[(4-fluoro-2-methylanilino)methyl]-6-[2-hydroxyethyl(methyl)amino]pyridine-4-carboxylic acid

C17H20FN3O3 — CID 44592260

IUPAC2-[(4-fluoro-2-methylanilino)methyl]-6-[2-hydroxyethyl(methyl)amino]pyridine-4-carboxylic acid
SMILESCc1cc(F)ccc1NCc1cc(C(=O)O)cc(N(C)CCO)n1
InChIInChI=1S/C17H20FN3O3/c1-11-7-13(18)3-4-15(11)19-10-14-8-12(17(23)24)9-16(20-14)21(2)5-6-22/h3-4,7-9,19,22H,5-6,10H2,1-2H3,(H,23,24)
InChIKeyDLOBDQAAPJQVRD-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.27
Rot. Bonds7

About 2-[(4-fluoro-2-methylanilino)methyl]-6-[2-hydroxyethyl(methyl)amino]pyridine-4-carboxylic acid

2-[(4-fluoro-2-methylanilino)methyl]-6-[2-hydroxyethyl(methyl)amino]pyridine-4-carboxylic acid (PubChem CID 44592260) has the molecular formula C17H20FN3O3 and a molecular weight of 333.36 g/mol. Its IUPAC name is 2-[(4-fluoro-2-methylanilino)methyl]-6-[2-hydroxyethyl(methyl)amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-fluoro-2-methylanilino)methyl]-6-[2-hydroxyethyl(methyl)amino]pyridine-4-carboxylic acid
PubChem CID44592260
Molecular FormulaC17H20FN3O3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC Name2-[(4-fluoro-2-methylanilino)methyl]-6-[2-hydroxyethyl(methyl)amino]pyridine-4-carboxylic acid
SMILESCc1cc(F)ccc1NCc1cc(C(=O)O)cc(N(C)CCO)n1
InChIInChI=1S/C17H20FN3O3/c1-11-7-13(18)3-4-15(11)19-10-14-8-12(17(23)24)9-16(20-14)21(2)5-6-22/h3-4,7-9,19,22H,5-6,10H2,1-2H3,(H,23,24)
InChIKeyDLOBDQAAPJQVRD-UHFFFAOYSA-N
XLogP2.27
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-methylanilino)methyl]-6-[2-hydroxyethyl(methyl)amino]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(4-fluoro-2-methylanilino)methyl]-6-[2-hydroxyethyl(methyl)amino]pyridine-4-carboxylic acid (CID 44592260) is 2-[(4-fluoro-2-methylanilino)methyl]-6-[2-hydroxyethyl(methyl)amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(4-fluoro-2-methylanilino)methyl]-6-[2-hydroxyethyl(methyl)amino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(4-fluoro-2-methylanilino)methyl]-6-[2-hydroxyethyl(methyl)amino]pyridine-4-carboxylic acid is Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(N(C)CCO)n1.
What is the InChIKey of 2-[(4-fluoro-2-methylanilino)methyl]-6-[2-hydroxyethyl(methyl)amino]pyridine-4-carboxylic acid?
The InChIKey is DLOBDQAAPJQVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3/c1-11-7-13(18)3-4-15(11)19-10-14-8-12(17(23)24)9-16(20-14)21(2)5-6-22/h3-4,7-9,19,22H,5-6,10H2,1-2H3,(H,23,24).
What are the key properties of 2-[(4-fluoro-2-methylanilino)methyl]-6-[2-hydroxyethyl(methyl)amino]pyridine-4-carboxylic acid?
2-[(4-fluoro-2-methylanilino)methyl]-6-[2-hydroxyethyl(methyl)amino]pyridine-4-carboxylic acid has a molecular weight of 333.36 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2-methylanilino)methyl]-6-[2-hydroxyethyl(methyl)amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 44592260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).