2-(2-amino-5-fluoro-4-pyridinyl)-5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid

C25H30FN5O6S — CID 142734963

IUPAC2-(2-amino-5-fluoro-4-pyridinyl)-5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid
SMILESCCO/N=C1\CCc2cc(OCCCCCN3C=CN(c4cc(N)ncc4F)S3(C(=O)O)C(=O)O)ccc21
InChIInChI=1S/C25H30FN5O6S/c1-2-37-29-21-9-6-17-14-18(7-8-19(17)21)36-13-5-3-4-10-30-11-12-31(38(30,24(32)33)25(34)35)22-15-23(27)28-16-20(22)26/h7-8,11-12,14-16H,2-6,9-10,13H2,1H3,(H2,27,28)(H,32,33)(H,34,35)/b29-21+
InChIKeyFOIULYQBUTWKGO-XHLNEMQHSA-N
MW547.61 g/mol
LogP5.32
Rot. Bonds10

About 2-(2-amino-5-fluoro-4-pyridinyl)-5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid

2-(2-amino-5-fluoro-4-pyridinyl)-5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid (PubChem CID 142734963) has the molecular formula C25H30FN5O6S and a molecular weight of 547.61 g/mol. Its IUPAC name is 2-(2-amino-5-fluoro-4-pyridinyl)-5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid.

Molecular Properties

Compound Name2-(2-amino-5-fluoro-4-pyridinyl)-5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid
PubChem CID142734963
Molecular FormulaC25H30FN5O6S
Molecular Weight547.61 g/mol
Exact Mass547.19
IUPAC Name2-(2-amino-5-fluoro-4-pyridinyl)-5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid
SMILESCCO/N=C1\CCc2cc(OCCCCCN3C=CN(c4cc(N)ncc4F)S3(C(=O)O)C(=O)O)ccc21
InChIInChI=1S/C25H30FN5O6S/c1-2-37-29-21-9-6-17-14-18(7-8-19(17)21)36-13-5-3-4-10-30-11-12-31(38(30,24(32)33)25(34)35)22-15-23(27)28-16-20(22)26/h7-8,11-12,14-16H,2-6,9-10,13H2,1H3,(H2,27,28)(H,32,33)(H,34,35)/b29-21+
InChIKeyFOIULYQBUTWKGO-XHLNEMQHSA-N
XLogP5.32
TPSA150.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2-(2-amino-5-fluoro-4-pyridinyl)-5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-fluoro-4-pyridinyl)-5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid?
The IUPAC name of 2-(2-amino-5-fluoro-4-pyridinyl)-5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid (CID 142734963) is 2-(2-amino-5-fluoro-4-pyridinyl)-5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid.
What is the SMILES notation for 2-(2-amino-5-fluoro-4-pyridinyl)-5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid?
The canonical SMILES for 2-(2-amino-5-fluoro-4-pyridinyl)-5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid is CCO/N=C1\CCc2cc(OCCCCCN3C=CN(c4cc(N)ncc4F)S3(C(=O)O)C(=O)O)ccc21.
What is the InChIKey of 2-(2-amino-5-fluoro-4-pyridinyl)-5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid?
The InChIKey is FOIULYQBUTWKGO-XHLNEMQHSA-N. The full InChI is InChI=1S/C25H30FN5O6S/c1-2-37-29-21-9-6-17-14-18(7-8-19(17)21)36-13-5-3-4-10-30-11-12-31(38(30,24(32)33)25(34)35)22-15-23(27)28-16-20(22)26/h7-8,11-12,14-16H,2-6,9-10,13H2,1H3,(H2,27,28)(H,32,33)(H,34,35)/b29-21+.
What are the key properties of 2-(2-amino-5-fluoro-4-pyridinyl)-5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid?
2-(2-amino-5-fluoro-4-pyridinyl)-5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid has a molecular weight of 547.61 g/mol, XLogP of 5.32, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-fluoro-4-pyridinyl)-5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid is sourced from PubChem (CID 142734963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).