4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanyl-hydroxyamino]benzoic acid

C23H21FN6O3S — CID 155279916

IUPAC4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanyl-hydroxyamino]benzoic acid
SMILESCn1ncnc1-c1cc(NSN(O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F
InChIInChI=1S/C23H21FN6O3S/c1-28-22(25-13-26-28)17-11-19(21(12-18(17)24)29-8-2-3-9-29)27-34-30(33)20-10-15(23(31)32)6-7-16(20)14-4-5-14/h2-3,6-14,27,33H,4-5H2,1H3,(H,31,32)
InChIKeyIJBNESQNSPYWJM-UHFFFAOYSA-N
MW480.53 g/mol
LogP4.86
Rot. Bonds8

About 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanyl-hydroxyamino]benzoic acid

4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanyl-hydroxyamino]benzoic acid (PubChem CID 155279916) has the molecular formula C23H21FN6O3S and a molecular weight of 480.53 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanyl-hydroxyamino]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanyl-hydroxyamino]benzoic acid
PubChem CID155279916
Molecular FormulaC23H21FN6O3S
Molecular Weight480.53 g/mol
Exact Mass480.14
IUPAC Name4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanyl-hydroxyamino]benzoic acid
SMILESCn1ncnc1-c1cc(NSN(O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F
InChIInChI=1S/C23H21FN6O3S/c1-28-22(25-13-26-28)17-11-19(21(12-18(17)24)29-8-2-3-9-29)27-34-30(33)20-10-15(23(31)32)6-7-16(20)14-4-5-14/h2-3,6-14,27,33H,4-5H2,1H3,(H,31,32)
InChIKeyIJBNESQNSPYWJM-UHFFFAOYSA-N
XLogP4.86
TPSA108.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanyl-hydroxyamino]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanyl-hydroxyamino]benzoic acid (CID 155279916) is 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanyl-hydroxyamino]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanyl-hydroxyamino]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanyl-hydroxyamino]benzoic acid is Cn1ncnc1-c1cc(NSN(O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F.
What is the InChIKey of 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanyl-hydroxyamino]benzoic acid?
The InChIKey is IJBNESQNSPYWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O3S/c1-28-22(25-13-26-28)17-11-19(21(12-18(17)24)29-8-2-3-9-29)27-34-30(33)20-10-15(23(31)32)6-7-16(20)14-4-5-14/h2-3,6-14,27,33H,4-5H2,1H3,(H,31,32).
What are the key properties of 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanyl-hydroxyamino]benzoic acid?
4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanyl-hydroxyamino]benzoic acid has a molecular weight of 480.53 g/mol, XLogP of 4.86, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanyl-hydroxyamino]benzoic acid is sourced from PubChem (CID 155279916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).