3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylic acid

C14H10F3N3O3 — CID 166023658

IUPAC3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1N1CC(Oc2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C14H10F3N3O3/c15-9-3-7(4-10(16)11(9)17)23-8-5-20(6-8)13-12(14(21)22)18-1-2-19-13/h1-4,8H,5-6H2,(H,21,22)
InChIKeyKFAAUGNBBCJPIX-UHFFFAOYSA-N
MW325.25 g/mol
LogP1.86
Rot. Bonds4

About 3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylic acid

3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 166023658) has the molecular formula C14H10F3N3O3 and a molecular weight of 325.25 g/mol. Its IUPAC name is 3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylic acid
PubChem CID166023658
Molecular FormulaC14H10F3N3O3
Molecular Weight325.25 g/mol
Exact Mass325.07
IUPAC Name3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1N1CC(Oc2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C14H10F3N3O3/c15-9-3-7(4-10(16)11(9)17)23-8-5-20(6-8)13-12(14(21)22)18-1-2-19-13/h1-4,8H,5-6H2,(H,21,22)
InChIKeyKFAAUGNBBCJPIX-UHFFFAOYSA-N
XLogP1.86
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylate
CID 159758487
3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide
CID 166023616
3-(3,4,5-trifluorophenoxy)azetidine-1-carboxylic acid
CID 134521557
3-[3-(3,5-difluorophenoxy)azetidin-1-yl]-N-(4-methyl-2-pyridinyl)pyrazine-2-carboxamide
CID 170248716
3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazine-2-carboxylic acid
CID 66370533
3-(azetidin-1-yl)pyrazine-2-carboxylic acid
CID 117102486
3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-pyrimidin-4-ylpyrazine-2-carboxamide
CID 166023664
3-[3-[3-(difluoromethyl)-5-fluorophenoxy]azetidin-1-yl]-N-pyridazin-4-ylpyrazine-2-carboxamide
CID 166023637
3-(3-methylpyrrolidin-1-yl)pyrazine-2-carboxylic acid
CID 62702520
3-fluoro-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypyridine-2-carboxylic acid
CID 170311145
N-(5-ethyl-3-pyridinyl)-3-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrazine-2-carboxamide
CID 170248704
[(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]carbamic acid
CID 146194980

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylic acid (CID 166023658) is 3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylic acid is O=C(O)c1nccnc1N1CC(Oc2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of 3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is KFAAUGNBBCJPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O3/c15-9-3-7(4-10(16)11(9)17)23-8-5-20(6-8)13-12(14(21)22)18-1-2-19-13/h1-4,8H,5-6H2,(H,21,22).
What are the key properties of 3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylic acid?
3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 325.25 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 166023658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).