3-[5-cyano-2-(6-fluoro-2-pyridinyl)anilino]sulfanyl-4-cyclopropylbenzoic acid

C22H16FN3O2S — CID 155279874

IUPAC3-[5-cyano-2-(6-fluoro-2-pyridinyl)anilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESN#Cc1ccc(-c2cccc(F)n2)c(NSc2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C22H16FN3O2S/c23-21-3-1-2-18(25-21)17-8-4-13(12-24)10-19(17)26-29-20-11-15(22(27)28)7-9-16(20)14-5-6-14/h1-4,7-11,14,26H,5-6H2,(H,27,28)
InChIKeyUPTLCCRFQTXEEU-UHFFFAOYSA-N
MW405.45 g/mol
LogP5.45
Rot. Bonds6

About 3-[5-cyano-2-(6-fluoro-2-pyridinyl)anilino]sulfanyl-4-cyclopropylbenzoic acid

3-[5-cyano-2-(6-fluoro-2-pyridinyl)anilino]sulfanyl-4-cyclopropylbenzoic acid (PubChem CID 155279874) has the molecular formula C22H16FN3O2S and a molecular weight of 405.45 g/mol. Its IUPAC name is 3-[5-cyano-2-(6-fluoro-2-pyridinyl)anilino]sulfanyl-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[5-cyano-2-(6-fluoro-2-pyridinyl)anilino]sulfanyl-4-cyclopropylbenzoic acid
PubChem CID155279874
Molecular FormulaC22H16FN3O2S
Molecular Weight405.45 g/mol
Exact Mass405.09
IUPAC Name3-[5-cyano-2-(6-fluoro-2-pyridinyl)anilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESN#Cc1ccc(-c2cccc(F)n2)c(NSc2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C22H16FN3O2S/c23-21-3-1-2-18(25-21)17-8-4-13(12-24)10-19(17)26-29-20-11-15(22(27)28)7-9-16(20)14-5-6-14/h1-4,7-11,14,26H,5-6H2,(H,27,28)
InChIKeyUPTLCCRFQTXEEU-UHFFFAOYSA-N
XLogP5.45
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-2-(6-fluoro-2-pyridinyl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[5-cyano-2-(6-fluoro-2-pyridinyl)anilino]sulfanyl-4-cyclopropylbenzoic acid (CID 155279874) is 3-[5-cyano-2-(6-fluoro-2-pyridinyl)anilino]sulfanyl-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[5-cyano-2-(6-fluoro-2-pyridinyl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[5-cyano-2-(6-fluoro-2-pyridinyl)anilino]sulfanyl-4-cyclopropylbenzoic acid is N#Cc1ccc(-c2cccc(F)n2)c(NSc2cc(C(=O)O)ccc2C2CC2)c1.
What is the InChIKey of 3-[5-cyano-2-(6-fluoro-2-pyridinyl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The InChIKey is UPTLCCRFQTXEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O2S/c23-21-3-1-2-18(25-21)17-8-4-13(12-24)10-19(17)26-29-20-11-15(22(27)28)7-9-16(20)14-5-6-14/h1-4,7-11,14,26H,5-6H2,(H,27,28).
What are the key properties of 3-[5-cyano-2-(6-fluoro-2-pyridinyl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
3-[5-cyano-2-(6-fluoro-2-pyridinyl)anilino]sulfanyl-4-cyclopropylbenzoic acid has a molecular weight of 405.45 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyano-2-(6-fluoro-2-pyridinyl)anilino]sulfanyl-4-cyclopropylbenzoic acid is sourced from PubChem (CID 155279874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).