N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-5-pyridin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C43H44F3N9O6S — CID 159508914

IUPACN-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-5-pyridin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)c5ccc(-c6ccccn6)s5)C4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C41H43N9O4S.C2HF3O2/c1-2-34(51)46-30-21-31(37(53)36(30)52)50-24-44-35-38(43-22-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)47-41(48-39(35)50)49-20-18-27(23-49)45-40(54)33-17-16-32(55-33)29-15-9-10-19-42-29;3-2(4,5)1(6)7/h3-17,19,24,27-28,30-31,36-37,52-53H,2,18,20-23H2,1H3,(H,45,54)(H,46,51)(H,43,47,48);(H,6,7)/t27-,30+,31-,36-,37+;/m1./s1
InChIKeyMAIVEFPXCUQNDF-VFLDYTKASA-N
MW871.94 g/mol
LogP5.40
Rot. Bonds12

About N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-5-pyridin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-5-pyridin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 159508914) has the molecular formula C43H44F3N9O6S and a molecular weight of 871.94 g/mol. Its IUPAC name is N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-5-pyridin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-5-pyridin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID159508914
Molecular FormulaC43H44F3N9O6S
Molecular Weight871.94 g/mol
Exact Mass871.31
IUPAC NameN-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-5-pyridin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)c5ccc(-c6ccccn6)s5)C4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C41H43N9O4S.C2HF3O2/c1-2-34(51)46-30-21-31(37(53)36(30)52)50-24-44-35-38(43-22-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)47-41(48-39(35)50)49-20-18-27(23-49)45-40(54)33-17-16-32(55-33)29-15-9-10-19-42-29;3-2(4,5)1(6)7/h3-17,19,24,27-28,30-31,36-37,52-53H,2,18,20-23H2,1H3,(H,45,54)(H,46,51)(H,43,47,48);(H,6,7)/t27-,30+,31-,36-,37+;/m1./s1
InChIKeyMAIVEFPXCUQNDF-VFLDYTKASA-N
XLogP5.40
TPSA207.72 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500871.94
LogP ≤ 55.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-5-pyridin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-5-pyridin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-5-pyridin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 159508914) is N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-5-pyridin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-5-pyridin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-5-pyridin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)c5ccc(-c6ccccn6)s5)C4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-5-pyridin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MAIVEFPXCUQNDF-VFLDYTKASA-N. The full InChI is InChI=1S/C41H43N9O4S.C2HF3O2/c1-2-34(51)46-30-21-31(37(53)36(30)52)50-24-44-35-38(43-22-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)47-41(48-39(35)50)49-20-18-27(23-49)45-40(54)33-17-16-32(55-33)29-15-9-10-19-42-29;3-2(4,5)1(6)7/h3-17,19,24,27-28,30-31,36-37,52-53H,2,18,20-23H2,1H3,(H,45,54)(H,46,51)(H,43,47,48);(H,6,7)/t27-,30+,31-,36-,37+;/m1./s1.
What are the key properties of N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-5-pyridin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-5-pyridin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 871.94 g/mol, XLogP of 5.40, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-5-pyridin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159508914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).