6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid

C18H17F2N3O3 — CID 167796774

IUPAC6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)Cc3c(F)cccc3F)CC2)nc1
InChIInChI=1S/C18H17F2N3O3/c19-14-2-1-3-15(20)13(14)10-17(24)23-8-6-22(7-9-23)16-5-4-12(11-21-16)18(25)26/h1-5,11H,6-10H2,(H,25,26)
InChIKeyMMHFSMXWQVPLEG-UHFFFAOYSA-N
MW361.35 g/mol
LogP1.95
Rot. Bonds4

About 6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid

6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 167796774) has the molecular formula C18H17F2N3O3 and a molecular weight of 361.35 g/mol. Its IUPAC name is 6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID167796774
Molecular FormulaC18H17F2N3O3
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Name6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)Cc3c(F)cccc3F)CC2)nc1
InChIInChI=1S/C18H17F2N3O3/c19-14-2-1-3-15(20)13(14)10-17(24)23-8-6-22(7-9-23)16-5-4-12(11-21-16)18(25)26/h1-5,11H,6-10H2,(H,25,26)
InChIKeyMMHFSMXWQVPLEG-UHFFFAOYSA-N
XLogP1.95
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-(2-phenylacetyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971614
6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide
CID 68737482
6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide
CID 68740615
6-(4-butanoylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 83967770
6-[4-(2-phenoxyacetyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971618
6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(3-propan-2-yloxypropyl)pyridine-3-carboxamide
CID 68737118
2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8004063
6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83967781
6-(4-phenylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 23432931
2-(2-chloro-6-fluorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537530
2-(2-chloro-6-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122343900
2-(2-chloro-6-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 91631571

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 167796774) is 6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(N2CCN(C(=O)Cc3c(F)cccc3F)CC2)nc1.
What is the InChIKey of 6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is MMHFSMXWQVPLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O3/c19-14-2-1-3-15(20)13(14)10-17(24)23-8-6-22(7-9-23)16-5-4-12(11-21-16)18(25)26/h1-5,11H,6-10H2,(H,25,26).
What are the key properties of 6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid?
6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 361.35 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 167796774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).