2-[(4-fluoro-2-methylanilino)methyl]-6-piperazin-1-ylpyridine-4-carboxylic acid

C18H21FN4O2 — CID 44592218

IUPAC2-[(4-fluoro-2-methylanilino)methyl]-6-piperazin-1-ylpyridine-4-carboxylic acid
SMILESCc1cc(F)ccc1NCc1cc(C(=O)O)cc(N2CCNCC2)n1
InChIInChI=1S/C18H21FN4O2/c1-12-8-14(19)2-3-16(12)21-11-15-9-13(18(24)25)10-17(22-15)23-6-4-20-5-7-23/h2-3,8-10,20-21H,4-7,11H2,1H3,(H,24,25)
InChIKeyFZVKIZLAUZQLOL-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.25
Rot. Bonds5

About 2-[(4-fluoro-2-methylanilino)methyl]-6-piperazin-1-ylpyridine-4-carboxylic acid

2-[(4-fluoro-2-methylanilino)methyl]-6-piperazin-1-ylpyridine-4-carboxylic acid (PubChem CID 44592218) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is 2-[(4-fluoro-2-methylanilino)methyl]-6-piperazin-1-ylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-fluoro-2-methylanilino)methyl]-6-piperazin-1-ylpyridine-4-carboxylic acid
PubChem CID44592218
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name2-[(4-fluoro-2-methylanilino)methyl]-6-piperazin-1-ylpyridine-4-carboxylic acid
SMILESCc1cc(F)ccc1NCc1cc(C(=O)O)cc(N2CCNCC2)n1
InChIInChI=1S/C18H21FN4O2/c1-12-8-14(19)2-3-16(12)21-11-15-9-13(18(24)25)10-17(22-15)23-6-4-20-5-7-23/h2-3,8-10,20-21H,4-7,11H2,1H3,(H,24,25)
InChIKeyFZVKIZLAUZQLOL-UHFFFAOYSA-N
XLogP2.25
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.25
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-piperazin-1-ylpyridine-4-carboxylic acid?
The IUPAC name of 2-[(4-fluoro-2-methylanilino)methyl]-6-piperazin-1-ylpyridine-4-carboxylic acid (CID 44592218) is 2-[(4-fluoro-2-methylanilino)methyl]-6-piperazin-1-ylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(4-fluoro-2-methylanilino)methyl]-6-piperazin-1-ylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[(4-fluoro-2-methylanilino)methyl]-6-piperazin-1-ylpyridine-4-carboxylic acid is Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(N2CCNCC2)n1.
What is the InChIKey of 2-[(4-fluoro-2-methylanilino)methyl]-6-piperazin-1-ylpyridine-4-carboxylic acid?
The InChIKey is FZVKIZLAUZQLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-12-8-14(19)2-3-16(12)21-11-15-9-13(18(24)25)10-17(22-15)23-6-4-20-5-7-23/h2-3,8-10,20-21H,4-7,11H2,1H3,(H,24,25).
What are the key properties of 2-[(4-fluoro-2-methylanilino)methyl]-6-piperazin-1-ylpyridine-4-carboxylic acid?
2-[(4-fluoro-2-methylanilino)methyl]-6-piperazin-1-ylpyridine-4-carboxylic acid has a molecular weight of 344.39 g/mol, XLogP of 2.25, 5 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-piperazin-1-ylpyridine-4-carboxylic acid is sourced from PubChem (CID 44592218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).