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

C22H20F3N3O4S — CID 141263113

IUPAC[(3S)-5-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate
SMILESCC(C)(C)C#Cc1cnc2c(c1)[C@]1(C=C(N)NC1)c1cc(OS(=O)(=O)C(F)(F)F)ccc1O2
InChIInChI=1S/C22H20F3N3O4S/c1-20(2,3)7-6-13-8-16-19(27-11-13)31-17-5-4-14(32-33(29,30)22(23,24)25)9-15(17)21(16)10-18(26)28-12-21/h4-5,8-11,28H,12,26H2,1-3H3/t21-/m0/s1
InChIKeyCEGLEIOHGNPQEB-NRFANRHFSA-N
MW479.48 g/mol
LogP3.50
Rot. Bonds2

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

[(3S)-5-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate (PubChem CID 141263113) has the molecular formula C22H20F3N3O4S and a molecular weight of 479.48 g/mol. Its IUPAC name is [(3S)-5-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3S)-5-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate
PubChem CID141263113
Molecular FormulaC22H20F3N3O4S
Molecular Weight479.48 g/mol
Exact Mass479.11
IUPAC Name[(3S)-5-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate
SMILESCC(C)(C)C#Cc1cnc2c(c1)[C@]1(C=C(N)NC1)c1cc(OS(=O)(=O)C(F)(F)F)ccc1O2
InChIInChI=1S/C22H20F3N3O4S/c1-20(2,3)7-6-13-8-16-19(27-11-13)31-17-5-4-14(32-33(29,30)22(23,24)25)9-15(17)21(16)10-18(26)28-12-21/h4-5,8-11,28H,12,26H2,1-3H3/t21-/m0/s1
InChIKeyCEGLEIOHGNPQEB-NRFANRHFSA-N
XLogP3.50
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [(3S)-5-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
The IUPAC name of [(3S)-5-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate (CID 141263113) is [(3S)-5-amino-3'-(3,3-dimethylbut-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'-(3,3-dimethylbut-1-ynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3S)-5-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate is CC(C)(C)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'-(3,3-dimethylbut-1-ynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
The InChIKey is CEGLEIOHGNPQEB-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20F3N3O4S/c1-20(2,3)7-6-13-8-16-19(27-11-13)31-17-5-4-14(32-33(29,30)22(23,24)25)9-15(17)21(16)10-18(26)28-12-21/h4-5,8-11,28H,12,26H2,1-3H3/t21-/m0/s1.
What are the key properties of [(3S)-5-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
[(3S)-5-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate has a molecular weight of 479.48 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate is sourced from PubChem (CID 141263113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).