5-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid

C15H14F3N3O2S — CID 164643096

IUPAC5-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CN2CCC[C@H]2c2nccc(C(F)(F)F)n2)s1
InChIInChI=1S/C15H14F3N3O2S/c16-15(17,18)12-5-6-19-13(20-12)10-2-1-7-21(10)8-9-3-4-11(24-9)14(22)23/h3-6,10H,1-2,7-8H2,(H,22,23)/t10-/m0/s1
InChIKeyJCXMPZWZFKYCTQ-JTQLQIEISA-N
MW357.36 g/mol
LogP3.59
Rot. Bonds4

About 5-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid

5-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 164643096) has the molecular formula C15H14F3N3O2S and a molecular weight of 357.36 g/mol. Its IUPAC name is 5-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID164643096
Molecular FormulaC15H14F3N3O2S
Molecular Weight357.36 g/mol
Exact Mass357.08
IUPAC Name5-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CN2CCC[C@H]2c2nccc(C(F)(F)F)n2)s1
InChIInChI=1S/C15H14F3N3O2S/c16-15(17,18)12-5-6-19-13(20-12)10-2-1-7-21(10)8-9-3-4-11(24-9)14(22)23/h3-6,10H,1-2,7-8H2,(H,22,23)/t10-/m0/s1
InChIKeyJCXMPZWZFKYCTQ-JTQLQIEISA-N
XLogP3.59
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

5-pyrimidin-4-ylthiophene-2-carboxylic Acid
CID 4134899
3-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 164629252
5-[2-[3-(Trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid
CID 42624073
5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophene-2-carboxylic acid
CID 58657071
5-[5-Fluoro-4-(3-isopropyl-2-methyl-3h-imidazol-4-yl)-pyrimidin-2-ylamino]-thiophene-2-carboxylic acid
CID 59145171
3-Ethyl-5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid
CID 68868862
5-(5-Fluoropyrimidin-4-yl)thiophene-2-carboxylic acid
CID 118471803
5-(2-Cyclopropylpyrimidin-5-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 118471846
Methyl 5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]thiophene-2-carboxylate
CID 169086377
5-[4-(Trifluoromethyl)imidazol-1-yl]thiophene-2-carboxylic acid
CID 174687184
Methyl 5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]thiophene-2-carboxylate
CID 177269219
5-[4-(3-Fluoroazetidin-1-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid
CID 178110060

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid (CID 164643096) is 5-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CN2CCC[C@H]2c2nccc(C(F)(F)F)n2)s1.
What is the InChIKey of 5-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is JCXMPZWZFKYCTQ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14F3N3O2S/c16-15(17,18)12-5-6-19-13(20-12)10-2-1-7-21(10)8-9-3-4-11(24-9)14(22)23/h3-6,10H,1-2,7-8H2,(H,22,23)/t10-/m0/s1.
What are the key properties of 5-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid?
5-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 357.36 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 164643096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).