[(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]amino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate

C45H47F3N10O6 — CID 66630907

IUPAC[(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]amino]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)c5cnn(-c6ccc(OC)cc6)c5C)C4)nc32)[C@H](O)[C@@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C45H47F3N10O6/c1-4-36(59)53-34-21-35(38(60)39(34)64-43(62)45(46,47)48)57-25-50-37-40(49-22-33(27-11-7-5-8-12-27)28-13-9-6-10-14-28)54-44(55-41(37)57)56-20-19-29(24-56)52-42(61)32-23-51-58(26(32)2)30-15-17-31(63-3)18-16-30/h5-18,23,25,29,33-35,38-39,60H,4,19-22,24H2,1-3H3,(H,52,61)(H,53,59)(H,49,54,55)/t29-,34+,35-,38+,39-/m1/s1
InChIKeyIFDWUSXICGDBBH-PECABUHESA-N
MW880.93 g/mol
LogP5.26
Rot. Bonds14

About [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]amino]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-[[1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]amino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate (PubChem CID 66630907) has the molecular formula C45H47F3N10O6 and a molecular weight of 880.93 g/mol. Its IUPAC name is [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]amino]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-[[1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]amino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
PubChem CID66630907
Molecular FormulaC45H47F3N10O6
Molecular Weight880.93 g/mol
Exact Mass880.36
IUPAC Name[(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]amino]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)c5cnn(-c6ccc(OC)cc6)c5C)C4)nc32)[C@H](O)[C@@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C45H47F3N10O6/c1-4-36(59)53-34-21-35(38(60)39(34)64-43(62)45(46,47)48)57-25-50-37-40(49-22-33(27-11-7-5-8-12-27)28-13-9-6-10-14-28)54-44(55-41(37)57)56-20-19-29(24-56)52-42(61)32-23-51-58(26(32)2)30-15-17-31(63-3)18-16-30/h5-18,23,25,29,33-35,38-39,60H,4,19-22,24H2,1-3H3,(H,52,61)(H,53,59)(H,49,54,55)/t29-,34+,35-,38+,39-/m1/s1
InChIKeyIFDWUSXICGDBBH-PECABUHESA-N
XLogP5.26
TPSA190.65 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.93
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]amino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]amino]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-[[1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]amino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate (CID 66630907) is [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]amino]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-[[1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]amino]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-[[1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]amino]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)c5cnn(-c6ccc(OC)cc6)c5C)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-[[1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]amino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?
The InChIKey is IFDWUSXICGDBBH-PECABUHESA-N. The full InChI is InChI=1S/C45H47F3N10O6/c1-4-36(59)53-34-21-35(38(60)39(34)64-43(62)45(46,47)48)57-25-50-37-40(49-22-33(27-11-7-5-8-12-27)28-13-9-6-10-14-28)54-44(55-41(37)57)56-20-19-29(24-56)52-42(61)32-23-51-58(26(32)2)30-15-17-31(63-3)18-16-30/h5-18,23,25,29,33-35,38-39,60H,4,19-22,24H2,1-3H3,(H,52,61)(H,53,59)(H,49,54,55)/t29-,34+,35-,38+,39-/m1/s1.
What are the key properties of [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]amino]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-[[1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]amino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate has a molecular weight of 880.93 g/mol, XLogP of 5.26, 14 rotatable bonds, 4 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-[[1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]amino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66630907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).