4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylanilino]sulfanylbenzoic acid

C25H21FN4O2S — CID 155279913

IUPAC4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylanilino]sulfanylbenzoic acid
SMILESCn1nccc1-c1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F
InChIInChI=1S/C25H21FN4O2S/c1-30-23(9-11-28-30)18-14-22(19(13-20(18)26)21-4-2-3-10-27-21)29-33-24-12-16(25(31)32)7-8-17(24)15-5-6-15/h2-4,7-15,29H,5-6H2,1H3,(H,31,32)
InChIKeyJGVRBAZMVLJYFE-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.98
Rot. Bonds7

About 4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylanilino]sulfanylbenzoic acid

4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylanilino]sulfanylbenzoic acid (PubChem CID 155279913) has the molecular formula C25H21FN4O2S and a molecular weight of 460.53 g/mol. Its IUPAC name is 4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylanilino]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylanilino]sulfanylbenzoic acid
PubChem CID155279913
Molecular FormulaC25H21FN4O2S
Molecular Weight460.53 g/mol
Exact Mass460.14
IUPAC Name4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylanilino]sulfanylbenzoic acid
SMILESCn1nccc1-c1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F
InChIInChI=1S/C25H21FN4O2S/c1-30-23(9-11-28-30)18-14-22(19(13-20(18)26)21-4-2-3-10-27-21)29-33-24-12-16(25(31)32)7-8-17(24)15-5-6-15/h2-4,7-15,29H,5-6H2,1H3,(H,31,32)
InChIKeyJGVRBAZMVLJYFE-UHFFFAOYSA-N
XLogP5.98
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylanilino]sulfanylbenzoic acid?
The IUPAC name of 4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylanilino]sulfanylbenzoic acid (CID 155279913) is 4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylanilino]sulfanylbenzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylanilino]sulfanylbenzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylanilino]sulfanylbenzoic acid is Cn1nccc1-c1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F.
What is the InChIKey of 4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylanilino]sulfanylbenzoic acid?
The InChIKey is JGVRBAZMVLJYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O2S/c1-30-23(9-11-28-30)18-14-22(19(13-20(18)26)21-4-2-3-10-27-21)29-33-24-12-16(25(31)32)7-8-17(24)15-5-6-15/h2-4,7-15,29H,5-6H2,1H3,(H,31,32).
What are the key properties of 4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylanilino]sulfanylbenzoic acid?
4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylanilino]sulfanylbenzoic acid has a molecular weight of 460.53 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylanilino]sulfanylbenzoic acid is sourced from PubChem (CID 155279913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).