[(4S)-2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate

C21H18F3N3O5S — CID 86640725

IUPAC[(4S)-2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate
SMILESCC(C)(C)C#Cc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(OS(=O)(=O)C(F)(F)F)ccc1O2
InChIInChI=1S/C21H18F3N3O5S/c1-19(2,3)7-6-12-8-15-17(26-10-12)31-16-5-4-13(32-33(28,29)21(22,23)24)9-14(16)20(15)11-30-18(25)27-20/h4-5,8-10H,11H2,1-3H3,(H2,25,27)/t20-/m0/s1
InChIKeyKUEJSBKAQMZFMA-FQEVSTJZSA-N
MW481.45 g/mol
LogP3.40
Rot. Bonds2

About [(4S)-2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate

[(4S)-2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate (PubChem CID 86640725) has the molecular formula C21H18F3N3O5S and a molecular weight of 481.45 g/mol. Its IUPAC name is [(4S)-2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4S)-2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate
PubChem CID86640725
Molecular FormulaC21H18F3N3O5S
Molecular Weight481.45 g/mol
Exact Mass481.09
IUPAC Name[(4S)-2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate
SMILESCC(C)(C)C#Cc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(OS(=O)(=O)C(F)(F)F)ccc1O2
InChIInChI=1S/C21H18F3N3O5S/c1-19(2,3)7-6-12-8-15-17(26-10-12)31-16-5-4-13(32-33(28,29)21(22,23)24)9-14(16)20(15)11-30-18(25)27-20/h4-5,8-10H,11H2,1-3H3,(H2,25,27)/t20-/m0/s1
InChIKeyKUEJSBKAQMZFMA-FQEVSTJZSA-N
XLogP3.40
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S)-2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
The IUPAC name of [(4S)-2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate (CID 86640725) is [(4S)-2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(4S)-2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
The canonical SMILES for [(4S)-2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate is CC(C)(C)C#Cc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(OS(=O)(=O)C(F)(F)F)ccc1O2.
What is the InChIKey of [(4S)-2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
The InChIKey is KUEJSBKAQMZFMA-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H18F3N3O5S/c1-19(2,3)7-6-12-8-15-17(26-10-12)31-16-5-4-13(32-33(28,29)21(22,23)24)9-14(16)20(15)11-30-18(25)27-20/h4-5,8-10H,11H2,1-3H3,(H2,25,27)/t20-/m0/s1.
What are the key properties of [(4S)-2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
[(4S)-2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate has a molecular weight of 481.45 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86640725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).