[(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-5-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate

C40H41F3N10O5S — CID 66630869

IUPAC[(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-5-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)C5=CC6=CNSN6C=C5)C4)nc32)[C@H](O)[C@@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C40H41F3N10O5S/c1-2-31(54)48-29-18-30(33(55)34(29)58-38(57)40(41,42)43)52-22-45-32-35(44-20-28(23-9-5-3-6-10-23)24-11-7-4-8-12-24)49-39(50-36(32)52)51-15-14-26(21-51)47-37(56)25-13-16-53-27(17-25)19-46-59-53/h3-13,16-17,19,22,26,28-30,33-34,46,55H,2,14-15,18,20-21H2,1H3,(H,47,56)(H,48,54)(H,44,49,50)/t26-,29+,30-,33+,34-/m1/s1
InChIKeyQTWXFGYFJIYOBW-YOKAYOJLSA-N
MW830.89 g/mol
LogP4.20
Rot. Bonds12

About [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-5-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate

[(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-5-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate (PubChem CID 66630869) has the molecular formula C40H41F3N10O5S and a molecular weight of 830.89 g/mol. Its IUPAC name is [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-5-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-5-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
PubChem CID66630869
Molecular FormulaC40H41F3N10O5S
Molecular Weight830.89 g/mol
Exact Mass830.29
IUPAC Name[(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-5-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)C5=CC6=CNSN6C=C5)C4)nc32)[C@H](O)[C@@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C40H41F3N10O5S/c1-2-31(54)48-29-18-30(33(55)34(29)58-38(57)40(41,42)43)52-22-45-32-35(44-20-28(23-9-5-3-6-10-23)24-11-7-4-8-12-24)49-39(50-36(32)52)51-15-14-26(21-51)47-37(56)25-13-16-53-27(17-25)19-46-59-53/h3-13,16-17,19,22,26,28-30,33-34,46,55H,2,14-15,18,20-21H2,1H3,(H,47,56)(H,48,54)(H,44,49,50)/t26-,29+,30-,33+,34-/m1/s1
InChIKeyQTWXFGYFJIYOBW-YOKAYOJLSA-N
XLogP4.20
TPSA178.87 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.89
LogP ≤ 54.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-5-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate 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 [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-5-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-5-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate (CID 66630869) is [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-5-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-5-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-5-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)C5=CC6=CNSN6C=C5)C4)nc32)[C@H](O)[C@@H]1OC(=O)C(F)(F)F.
What is the InChIKey of [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-5-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?
The InChIKey is QTWXFGYFJIYOBW-YOKAYOJLSA-N. The full InChI is InChI=1S/C40H41F3N10O5S/c1-2-31(54)48-29-18-30(33(55)34(29)58-38(57)40(41,42)43)52-22-45-32-35(44-20-28(23-9-5-3-6-10-23)24-11-7-4-8-12-24)49-39(50-36(32)52)51-15-14-26(21-51)47-37(56)25-13-16-53-27(17-25)19-46-59-53/h3-13,16-17,19,22,26,28-30,33-34,46,55H,2,14-15,18,20-21H2,1H3,(H,47,56)(H,48,54)(H,44,49,50)/t26-,29+,30-,33+,34-/m1/s1.
What are the key properties of [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-5-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?
[(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-5-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate has a molecular weight of 830.89 g/mol, XLogP of 4.20, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-5-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66630869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).