4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid

C24H21FN4O2S — CID 155279923

IUPAC4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid
SMILESCn1nccc1-c1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F
InChIInChI=1S/C24H21FN4O2S/c1-28-21(8-9-26-28)18-13-20(22(14-19(18)25)29-10-2-3-11-29)27-32-23-12-16(24(30)31)6-7-17(23)15-4-5-15/h2-3,6-15,27H,4-5H2,1H3,(H,30,31)
InChIKeyKRMAVVLGOIGTGA-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.71
Rot. Bonds7

About 4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid

4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid (PubChem CID 155279923) has the molecular formula C24H21FN4O2S and a molecular weight of 448.52 g/mol. Its IUPAC name is 4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid
PubChem CID155279923
Molecular FormulaC24H21FN4O2S
Molecular Weight448.52 g/mol
Exact Mass448.14
IUPAC Name4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid
SMILESCn1nccc1-c1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F
InChIInChI=1S/C24H21FN4O2S/c1-28-21(8-9-26-28)18-13-20(22(14-19(18)25)29-10-2-3-11-29)27-32-23-12-16(24(30)31)6-7-17(23)15-4-5-15/h2-3,6-15,27H,4-5H2,1H3,(H,30,31)
InChIKeyKRMAVVLGOIGTGA-UHFFFAOYSA-N
XLogP5.71
TPSA72.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_G(4)', '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 4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid?
The IUPAC name of 4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid (CID 155279923) is 4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid is Cn1nccc1-c1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F.
What is the InChIKey of 4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid?
The InChIKey is KRMAVVLGOIGTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2S/c1-28-21(8-9-26-28)18-13-20(22(14-19(18)25)29-10-2-3-11-29)27-32-23-12-16(24(30)31)6-7-17(23)15-4-5-15/h2-3,6-15,27H,4-5H2,1H3,(H,30,31).
What are the key properties of 4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid?
4-cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid has a molecular weight of 448.52 g/mol, XLogP of 5.71, 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-pyrrol-1-ylanilino]sulfanylbenzoic acid is sourced from PubChem (CID 155279923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).