[(3S)-5-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate

C21H18F3N3O5S — CID 141263120

IUPAC[(3S)-5-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate
SMILESCC(C)(O)C#Cc1cnc2c(c1)[C@]1(C=C(N)NC1)c1cc(OS(=O)(=O)C(F)(F)F)ccc1O2
InChIInChI=1S/C21H18F3N3O5S/c1-19(2,28)6-5-12-7-15-18(26-10-12)31-16-4-3-13(32-33(29,30)21(22,23)24)8-14(16)20(15)9-17(25)27-11-20/h3-4,7-10,27-28H,11,25H2,1-2H3/t20-/m0/s1
InChIKeyHYXZBUPYFLHJAQ-FQEVSTJZSA-N
MW481.45 g/mol
LogP2.23
Rot. Bonds2

About [(3S)-5-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate

[(3S)-5-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate (PubChem CID 141263120) has the molecular formula C21H18F3N3O5S and a molecular weight of 481.45 g/mol. Its IUPAC name is [(3S)-5-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3S)-5-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate
PubChem CID141263120
Molecular FormulaC21H18F3N3O5S
Molecular Weight481.45 g/mol
Exact Mass481.09
IUPAC Name[(3S)-5-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate
SMILESCC(C)(O)C#Cc1cnc2c(c1)[C@]1(C=C(N)NC1)c1cc(OS(=O)(=O)C(F)(F)F)ccc1O2
InChIInChI=1S/C21H18F3N3O5S/c1-19(2,28)6-5-12-7-15-18(26-10-12)31-16-4-3-13(32-33(29,30)21(22,23)24)8-14(16)20(15)9-17(25)27-11-20/h3-4,7-10,27-28H,11,25H2,1-2H3/t20-/m0/s1
InChIKeyHYXZBUPYFLHJAQ-FQEVSTJZSA-N
XLogP2.23
TPSA123.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 52.23
H-Bond Donors ≤ 53
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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Related Compounds

(S)-2'-amino-3-(3,3-dimethylbut-1-ynyl)-5'H-spiro[chromeno[2,3-b]pyridine-5,4'-oxazole]-7-yl trifluoromethanesulfonate
CID 86640725
(S)-2'-amino-3-(3-hydroxy-3-methylbut-1-ynyl)-5'H-spiro[chromeno[2,3-b]pyridine-5,4'-oxazole]-7-yl trifluoromethanesulfonate
CID 86640727
(S)-2'-amino-3-(3-methoxy-3-methylbut-1-ynyl)-5'H-spiro[chromeno[2,3-b]pyridine-5,4'-oxazole]-7-yl trifluoromethanesulfonate
CID 86640728
(R)-2'-amino-3-(3-methoxy-3-methylbut-1-ynyl)-5'H-spiro[chromeno[2,3-b]pyridine-5,4'-oxazole]-7-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 86640730
(S)-2'-amino-3-(3-hydroxy-3-methylbut-1-ynyl)-5'H-spiro[chromeno[2,3-b]pyridine-5,4'-oxazole]-7-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 86640731
(S)-2'-amino-3-((3-methyloxetan-3-yl)ethynyl)-5'H-spiro[chromeno[2,3-b]pyridine-5,4'-oxazole]-7-yl trifluoromethanesulfonate
CID 86640736
(S)-2'-amino-3-(3,6-dihydro-2H-pyran-4-yl)-5'H-spiro[chromeno[2,3-b]pyridine-5,4'-oxazole]-7-yl trifluoromethanesulfonate
CID 86640741
[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 87321699
[2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate
CID 87322243
[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate
CID 87323354
[2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87323715
[2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate
CID 87323779

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
The IUPAC name of [(3S)-5-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate (CID 141263120) is [(3S)-5-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3S)-5-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3S)-5-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate is CC(C)(O)C#Cc1cnc2c(c1)[C@]1(C=C(N)NC1)c1cc(OS(=O)(=O)C(F)(F)F)ccc1O2.
What is the InChIKey of [(3S)-5-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
The InChIKey is HYXZBUPYFLHJAQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H18F3N3O5S/c1-19(2,28)6-5-12-7-15-18(26-10-12)31-16-4-3-13(32-33(29,30)21(22,23)24)8-14(16)20(15)9-17(25)27-11-20/h3-4,7-10,27-28H,11,25H2,1-2H3/t20-/m0/s1.
What are the key properties of [(3S)-5-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
[(3S)-5-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate has a molecular weight of 481.45 g/mol, XLogP of 2.23, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate is sourced from PubChem (CID 141263120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).