6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid

C13H12F3N5O2S — CID 122055155

IUPAC6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(N2CCN(c3nnc(C(F)(F)F)s3)CC2)n1
InChIInChI=1S/C13H12F3N5O2S/c14-13(15,16)11-18-19-12(24-11)21-6-4-20(5-7-21)9-3-1-2-8(17-9)10(22)23/h1-3H,4-7H2,(H,22,23)
InChIKeyPOIUFCCIYSPHAC-UHFFFAOYSA-N
MW359.33 g/mol
LogP1.98
Rot. Bonds3

About 6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid

6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid (PubChem CID 122055155) has the molecular formula C13H12F3N5O2S and a molecular weight of 359.33 g/mol. Its IUPAC name is 6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid
PubChem CID122055155
Molecular FormulaC13H12F3N5O2S
Molecular Weight359.33 g/mol
Exact Mass359.07
IUPAC Name6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(N2CCN(c3nnc(C(F)(F)F)s3)CC2)n1
InChIInChI=1S/C13H12F3N5O2S/c14-13(15,16)11-18-19-12(24-11)21-6-4-20(5-7-21)9-3-1-2-8(17-9)10(22)23/h1-3H,4-7H2,(H,22,23)
InChIKeyPOIUFCCIYSPHAC-UHFFFAOYSA-N
XLogP1.98
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-{[3,5-Bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}piperazin-1-yl)pyridine-2-carboxylic acid
CID 66686706
6-[4-(2,2-Difluoroethyl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 176084443
6-(4,4-Difluoropiperidin-1-yl)-5-(1,2,4-triazol-4-yl)pyridine-2-carboxylic acid
CID 177342538
6-(4,4-Difluoropiperidin-1-yl)-5-fluoropyridine-2-carboxylic acid
CID 178002281
6-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 62968783
6-[4-(2,2,2-Trifluoroacetyl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 83967808
6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-2-carboxylic acid
CID 119186224
6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridine-2-carboxylic acid
CID 121658750
6-[4-(2,5-Difluorophenyl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 122048867
6-[Methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]pyridine-2-carboxylic acid
CID 122048891
6-[3-[3-(Trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyridine-2-carboxylic acid
CID 122050972
6-[4-Oxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]pyridine-2-carboxylic acid
CID 122051925

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid (CID 122055155) is 6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(N2CCN(c3nnc(C(F)(F)F)s3)CC2)n1.
What is the InChIKey of 6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is POIUFCCIYSPHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O2S/c14-13(15,16)11-18-19-12(24-11)21-6-4-20(5-7-21)9-3-1-2-8(17-9)10(22)23/h1-3H,4-7H2,(H,22,23).
What are the key properties of 6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid?
6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 359.33 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 122055155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).