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

C21H16F3N3O6S — CID 86640736

IUPAC[(4S)-2-amino-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate
SMILESCC1(C#Cc2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(OS(=O)(=O)C(F)(F)F)ccc2O3)COC1
InChIInChI=1S/C21H16F3N3O6S/c1-19(9-30-10-19)5-4-12-6-15-17(26-8-12)32-16-3-2-13(33-34(28,29)21(22,23)24)7-14(16)20(15)11-31-18(25)27-20/h2-3,6-8H,9-11H2,1H3,(H2,25,27)/t20-/m0/s1
InChIKeyMPFKHVFLSLLMCF-FQEVSTJZSA-N
MW495.44 g/mol
LogP2.39
Rot. Bonds2

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

[(4S)-2-amino-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate (PubChem CID 86640736) has the molecular formula C21H16F3N3O6S and a molecular weight of 495.44 g/mol. Its IUPAC name is [(4S)-2-amino-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4S)-2-amino-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate
PubChem CID86640736
Molecular FormulaC21H16F3N3O6S
Molecular Weight495.44 g/mol
Exact Mass495.07
IUPAC Name[(4S)-2-amino-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate
SMILESCC1(C#Cc2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(OS(=O)(=O)C(F)(F)F)ccc2O3)COC1
InChIInChI=1S/C21H16F3N3O6S/c1-19(9-30-10-19)5-4-12-6-15-17(26-8-12)32-16-3-2-13(33-34(28,29)21(22,23)24)7-14(16)20(15)11-31-18(25)27-20/h2-3,6-8H,9-11H2,1H3,(H2,25,27)/t20-/m0/s1
InChIKeyMPFKHVFLSLLMCF-FQEVSTJZSA-N
XLogP2.39
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.44
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
The IUPAC name of [(4S)-2-amino-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate (CID 86640736) is [(4S)-2-amino-3'-[2-(3-methyloxetan-3-yl)ethynyl]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'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
The canonical SMILES for [(4S)-2-amino-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate is CC1(C#Cc2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(OS(=O)(=O)C(F)(F)F)ccc2O3)COC1.
What is the InChIKey of [(4S)-2-amino-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
The InChIKey is MPFKHVFLSLLMCF-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H16F3N3O6S/c1-19(9-30-10-19)5-4-12-6-15-17(26-8-12)32-16-3-2-13(33-34(28,29)21(22,23)24)7-14(16)20(15)11-31-18(25)27-20/h2-3,6-8H,9-11H2,1H3,(H2,25,27)/t20-/m0/s1.
What are the key properties of [(4S)-2-amino-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
[(4S)-2-amino-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate has a molecular weight of 495.44 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-amino-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86640736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).