2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid

C18H20FN3O3 — CID 45423608

IUPAC2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCOc1ccc(F)cc1CN1CCN(c2ncccc2C(=O)O)CC1
InChIInChI=1S/C18H20FN3O3/c1-25-16-5-4-14(19)11-13(16)12-21-7-9-22(10-8-21)17-15(18(23)24)3-2-6-20-17/h2-6,11H,7-10,12H2,1H3,(H,23,24)
InChIKeyYIQYFXIDSRVSQZ-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.25
Rot. Bonds5

About 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid

2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 45423608) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID45423608
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCOc1ccc(F)cc1CN1CCN(c2ncccc2C(=O)O)CC1
InChIInChI=1S/C18H20FN3O3/c1-25-16-5-4-14(19)11-13(16)12-21-7-9-22(10-8-21)17-15(18(23)24)3-2-6-20-17/h2-6,11H,7-10,12H2,1H3,(H,23,24)
InChIKeyYIQYFXIDSRVSQZ-UHFFFAOYSA-N
XLogP2.25
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 45423608) is 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid is COc1ccc(F)cc1CN1CCN(c2ncccc2C(=O)O)CC1.
What is the InChIKey of 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is YIQYFXIDSRVSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-25-16-5-4-14(19)11-13(16)12-21-7-9-22(10-8-21)17-15(18(23)24)3-2-6-20-17/h2-6,11H,7-10,12H2,1H3,(H,23,24).
What are the key properties of 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 345.37 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 45423608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).