2-[(2,3,5-trifluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid

C10H4F3N3O2S — CID 154449455

IUPAC2-[(2,3,5-trifluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(Sc2c(F)cnc(F)c2F)nc1
InChIInChI=1S/C10H4F3N3O2S/c11-5-3-14-8(13)6(12)7(5)19-10-15-1-4(2-16-10)9(17)18/h1-3H,(H,17,18)
InChIKeyPTFIRRTXRSJRRB-UHFFFAOYSA-N
MW287.22 g/mol
LogP2.14
Rot. Bonds3

About 2-[(2,3,5-trifluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid

2-[(2,3,5-trifluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid (PubChem CID 154449455) has the molecular formula C10H4F3N3O2S and a molecular weight of 287.22 g/mol. Its IUPAC name is 2-[(2,3,5-trifluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2,3,5-trifluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid
PubChem CID154449455
Molecular FormulaC10H4F3N3O2S
Molecular Weight287.22 g/mol
Exact Mass287.00
IUPAC Name2-[(2,3,5-trifluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(Sc2c(F)cnc(F)c2F)nc1
InChIInChI=1S/C10H4F3N3O2S/c11-5-3-14-8(13)6(12)7(5)19-10-15-1-4(2-16-10)9(17)18/h1-3H,(H,17,18)
InChIKeyPTFIRRTXRSJRRB-UHFFFAOYSA-N
XLogP2.14
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,5-trifluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(2,3,5-trifluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid (CID 154449455) is 2-[(2,3,5-trifluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(2,3,5-trifluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(2,3,5-trifluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(Sc2c(F)cnc(F)c2F)nc1.
What is the InChIKey of 2-[(2,3,5-trifluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid?
The InChIKey is PTFIRRTXRSJRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F3N3O2S/c11-5-3-14-8(13)6(12)7(5)19-10-15-1-4(2-16-10)9(17)18/h1-3H,(H,17,18).
What are the key properties of 2-[(2,3,5-trifluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid?
2-[(2,3,5-trifluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid has a molecular weight of 287.22 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,5-trifluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 154449455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).