trans-(1S,3S)-3-[2-(5-fluoro-3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid

C17H17FN2O4S — CID 175236288

IUPACtrans-(1S,3S)-3-[2-(5-fluoro-3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
SMILESCc1nc(-c2sc(F)cc2C=O)ncc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C17H17FN2O4S/c1-9-13(24-12-4-2-3-10(5-12)17(22)23)7-19-16(20-9)15-11(8-21)6-14(18)25-15/h6-8,10,12H,2-5H2,1H3,(H,22,23)/t10-,12-/m0/s1
InChIKeyAPQZUJKGTUGQGX-JQWIXIFHSA-N
MW364.40 g/mol
LogP3.49
Rot. Bonds5

About trans-(1S,3S)-3-[2-(5-fluoro-3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[2-(5-fluoro-3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid (PubChem CID 175236288) has the molecular formula C17H17FN2O4S and a molecular weight of 364.40 g/mol. Its IUPAC name is trans-(1S,3S)-3-[2-(5-fluoro-3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[2-(5-fluoro-3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
PubChem CID175236288
Molecular FormulaC17H17FN2O4S
Molecular Weight364.40 g/mol
Exact Mass364.09
IUPAC Nametrans-(1S,3S)-3-[2-(5-fluoro-3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
SMILESCc1nc(-c2sc(F)cc2C=O)ncc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C17H17FN2O4S/c1-9-13(24-12-4-2-3-10(5-12)17(22)23)7-19-16(20-9)15-11(8-21)6-14(18)25-15/h6-8,10,12H,2-5H2,1H3,(H,22,23)/t10-,12-/m0/s1
InChIKeyAPQZUJKGTUGQGX-JQWIXIFHSA-N
XLogP3.49
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,3S)-3-[2-(3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
CID 172734530
trans-(1S,3S)-3-[[6-(5-chloro-3-formylthiophen-2-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 175372496
trans-(1S,3S)-3-[2-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
CID 155142400
trans-(1S,3S)-3-[[6-[3-[[4-(cyclopropylmethyl)-5-oxotetrazol-1-yl]methyl]-5-fluorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 163298000
trans-(1S,3S)-3-[2-[5-[2-(cyclopropylmethoxy)-2-oxoethyl]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
CID 158954898
trans-propan-2-yl (1S,3S)-3-[2-(5-formyl-1-methylpyrazol-4-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylate
CID 155226945
trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-(methylaminomethyl)thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 163298112
trans-(1S,3S)-3-[[6-(4-formyl-3-methyl-1,2-oxazol-5-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155165065
trans-(1S,3S)-3-[[2-(difluoromethyl)-6-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 166992239
3-[2-[5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
CID 175903324
trans-(1S,3S)-3-[5-[3-(hydroxymethyl)thiophen-2-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid
CID 175244361
trans-(1S,3S)-3-[4-methyl-2-[1-methyl-5-[[(2-phenyltriazol-4-yl)amino]methyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
CID 155678001

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[2-(5-fluoro-3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[2-(5-fluoro-3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid (CID 175236288) is trans-(1S,3S)-3-[2-(5-fluoro-3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[2-(5-fluoro-3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[2-(5-fluoro-3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid is Cc1nc(-c2sc(F)cc2C=O)ncc1O[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-[2-(5-fluoro-3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid?
The InChIKey is APQZUJKGTUGQGX-JQWIXIFHSA-N. The full InChI is InChI=1S/C17H17FN2O4S/c1-9-13(24-12-4-2-3-10(5-12)17(22)23)7-19-16(20-9)15-11(8-21)6-14(18)25-15/h6-8,10,12H,2-5H2,1H3,(H,22,23)/t10-,12-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[2-(5-fluoro-3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[2-(5-fluoro-3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid has a molecular weight of 364.40 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[2-(5-fluoro-3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 175236288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).