5-[4-(3-fluoroazetidin-1-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid

C12H10FN3O2S — CID 178110060

IUPAC5-[4-(3-fluoroazetidin-1-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2nccc(N3CC(F)C3)n2)s1
InChIInChI=1S/C12H10FN3O2S/c13-7-5-16(6-7)10-3-4-14-11(15-10)8-1-2-9(19-8)12(17)18/h1-4,7H,5-6H2,(H,17,18)
InChIKeyHBVJXFOXGGXYOB-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.06
Rot. Bonds3

About 5-[4-(3-fluoroazetidin-1-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid

5-[4-(3-fluoroazetidin-1-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid (PubChem CID 178110060) has the molecular formula C12H10FN3O2S and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-[4-(3-fluoroazetidin-1-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(3-fluoroazetidin-1-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid
PubChem CID178110060
Molecular FormulaC12H10FN3O2S
Molecular Weight279.30 g/mol
Exact Mass279.05
IUPAC Name5-[4-(3-fluoroazetidin-1-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2nccc(N3CC(F)C3)n2)s1
InChIInChI=1S/C12H10FN3O2S/c13-7-5-16(6-7)10-3-4-14-11(15-10)8-1-2-9(19-8)12(17)18/h1-4,7H,5-6H2,(H,17,18)
InChIKeyHBVJXFOXGGXYOB-UHFFFAOYSA-N
XLogP2.06
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-2-carboxylic acid
CID 166372435
5-pyrazin-2-ylthiophene-2-carboxylic acid
CID 63968370
4-piperazin-1-yl-2-thiophen-2-ylpyrimidine
CID 82295356
6-(3-fluoropyrrolidin-1-yl)pyridine-2-carboxylic acid
CID 122057812
(3S)-N-butyl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 93065789
5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophene-2-carboxylic acid
CID 135215247
2-(3-fluoroazetidin-1-yl)benzoic acid
CID 105448715
1-[2-(4-bromophenyl)pyrimidin-4-yl]-N-methylazetidine-3-carboxamide
CID 138022849
(3R)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 93065800
[1-(4-fluorophenyl)cyclopropyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537107
2-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-4-carboxylic acid
CID 83832434
5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid
CID 156826478

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-fluoroazetidin-1-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-(3-fluoroazetidin-1-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid (CID 178110060) is 5-[4-(3-fluoroazetidin-1-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-(3-fluoroazetidin-1-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-(3-fluoroazetidin-1-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid is O=C(O)c1ccc(-c2nccc(N3CC(F)C3)n2)s1.
What is the InChIKey of 5-[4-(3-fluoroazetidin-1-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid?
The InChIKey is HBVJXFOXGGXYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O2S/c13-7-5-16(6-7)10-3-4-14-11(15-10)8-1-2-9(19-8)12(17)18/h1-4,7H,5-6H2,(H,17,18).
What are the key properties of 5-[4-(3-fluoroazetidin-1-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid?
5-[4-(3-fluoroazetidin-1-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-fluoroazetidin-1-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 178110060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).