[(3S)-3-[[6-(3,3,3-trifluoropropoxy)pyridine-3-carbonyl]amino]-3,4-dihydro-2H-chromen-5-yl] pyridine-3-sulfonate

C23H20F3N3O6S — CID 25063195

IUPAC[(3S)-3-[[6-(3,3,3-trifluoropropoxy)pyridine-3-carbonyl]amino]-3,4-dihydro-2H-chromen-5-yl] pyridine-3-sulfonate
SMILESO=C(N[C@@H]1COc2cccc(OS(=O)(=O)c3cccnc3)c2C1)c1ccc(OCCC(F)(F)F)nc1
InChIInChI=1S/C23H20F3N3O6S/c24-23(25,26)8-10-33-21-7-6-15(12-28-21)22(30)29-16-11-18-19(34-14-16)4-1-5-20(18)35-36(31,32)17-3-2-9-27-13-17/h1-7,9,12-13,16H,8,10-11,14H2,(H,29,30)/t16-/m0/s1
InChIKeyLUVFLRHPYKEWLT-INIZCTEOSA-N
MW523.49 g/mol
LogP3.31
Rot. Bonds8

About [(3S)-3-[[6-(3,3,3-trifluoropropoxy)pyridine-3-carbonyl]amino]-3,4-dihydro-2H-chromen-5-yl] pyridine-3-sulfonate

[(3S)-3-[[6-(3,3,3-trifluoropropoxy)pyridine-3-carbonyl]amino]-3,4-dihydro-2H-chromen-5-yl] pyridine-3-sulfonate (PubChem CID 25063195) has the molecular formula C23H20F3N3O6S and a molecular weight of 523.49 g/mol. Its IUPAC name is [(3S)-3-[[6-(3,3,3-trifluoropropoxy)pyridine-3-carbonyl]amino]-3,4-dihydro-2H-chromen-5-yl] pyridine-3-sulfonate.

Molecular Properties

Compound Name[(3S)-3-[[6-(3,3,3-trifluoropropoxy)pyridine-3-carbonyl]amino]-3,4-dihydro-2H-chromen-5-yl] pyridine-3-sulfonate
PubChem CID25063195
Molecular FormulaC23H20F3N3O6S
Molecular Weight523.49 g/mol
Exact Mass523.10
IUPAC Name[(3S)-3-[[6-(3,3,3-trifluoropropoxy)pyridine-3-carbonyl]amino]-3,4-dihydro-2H-chromen-5-yl] pyridine-3-sulfonate
SMILESO=C(N[C@@H]1COc2cccc(OS(=O)(=O)c3cccnc3)c2C1)c1ccc(OCCC(F)(F)F)nc1
InChIInChI=1S/C23H20F3N3O6S/c24-23(25,26)8-10-33-21-7-6-15(12-28-21)22(30)29-16-11-18-19(34-14-16)4-1-5-20(18)35-36(31,32)17-3-2-9-27-13-17/h1-7,9,12-13,16H,8,10-11,14H2,(H,29,30)/t16-/m0/s1
InChIKeyLUVFLRHPYKEWLT-INIZCTEOSA-N
XLogP3.31
TPSA116.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.49
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3S)-3-[[6-(3,3,3-trifluoropropoxy)pyridine-3-carbonyl]amino]-3,4-dihydro-2H-chromen-5-yl] pyridine-3-sulfonate 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 [(3S)-3-[[6-(3,3,3-trifluoropropoxy)pyridine-3-carbonyl]amino]-3,4-dihydro-2H-chromen-5-yl] pyridine-3-sulfonate?
The IUPAC name of [(3S)-3-[[6-(3,3,3-trifluoropropoxy)pyridine-3-carbonyl]amino]-3,4-dihydro-2H-chromen-5-yl] pyridine-3-sulfonate (CID 25063195) is [(3S)-3-[[6-(3,3,3-trifluoropropoxy)pyridine-3-carbonyl]amino]-3,4-dihydro-2H-chromen-5-yl] pyridine-3-sulfonate.
What is the SMILES notation for [(3S)-3-[[6-(3,3,3-trifluoropropoxy)pyridine-3-carbonyl]amino]-3,4-dihydro-2H-chromen-5-yl] pyridine-3-sulfonate?
The canonical SMILES for [(3S)-3-[[6-(3,3,3-trifluoropropoxy)pyridine-3-carbonyl]amino]-3,4-dihydro-2H-chromen-5-yl] pyridine-3-sulfonate is O=C(N[C@@H]1COc2cccc(OS(=O)(=O)c3cccnc3)c2C1)c1ccc(OCCC(F)(F)F)nc1.
What is the InChIKey of [(3S)-3-[[6-(3,3,3-trifluoropropoxy)pyridine-3-carbonyl]amino]-3,4-dihydro-2H-chromen-5-yl] pyridine-3-sulfonate?
The InChIKey is LUVFLRHPYKEWLT-INIZCTEOSA-N. The full InChI is InChI=1S/C23H20F3N3O6S/c24-23(25,26)8-10-33-21-7-6-15(12-28-21)22(30)29-16-11-18-19(34-14-16)4-1-5-20(18)35-36(31,32)17-3-2-9-27-13-17/h1-7,9,12-13,16H,8,10-11,14H2,(H,29,30)/t16-/m0/s1.
What are the key properties of [(3S)-3-[[6-(3,3,3-trifluoropropoxy)pyridine-3-carbonyl]amino]-3,4-dihydro-2H-chromen-5-yl] pyridine-3-sulfonate?
[(3S)-3-[[6-(3,3,3-trifluoropropoxy)pyridine-3-carbonyl]amino]-3,4-dihydro-2H-chromen-5-yl] pyridine-3-sulfonate has a molecular weight of 523.49 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[6-(3,3,3-trifluoropropoxy)pyridine-3-carbonyl]amino]-3,4-dihydro-2H-chromen-5-yl] pyridine-3-sulfonate is sourced from PubChem (CID 25063195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).