N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C42H47F3N10O8 — CID 25030379

IUPACN-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)c5ccc(N6CCOCC6)nc5)C4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C40H46N10O6.C2HF3O2/c1-2-41-38(54)34-32(51)33(52)39(56-34)50-24-44-31-35(43-22-29(25-9-5-3-6-10-25)26-11-7-4-8-12-26)46-40(47-36(31)50)49-16-15-28(23-49)45-37(53)27-13-14-30(42-21-27)48-17-19-55-20-18-48;3-2(4,5)1(6)7/h3-14,21,24,28-29,32-34,39,51-52H,2,15-20,22-23H2,1H3,(H,41,54)(H,45,53)(H,43,46,47);(H,6,7)/t28-,32+,33-,34+,39-;/m1./s1
InChIKeyJCQXKRLFGQREJK-MXCOHUOVSA-N
MW876.89 g/mol
LogP2.70
Rot. Bonds12

About N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid

N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 25030379) has the molecular formula C42H47F3N10O8 and a molecular weight of 876.89 g/mol. Its IUPAC name is N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID25030379
Molecular FormulaC42H47F3N10O8
Molecular Weight876.89 g/mol
Exact Mass876.35
IUPAC NameN-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)c5ccc(N6CCOCC6)nc5)C4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C40H46N10O6.C2HF3O2/c1-2-41-38(54)34-32(51)33(52)39(56-34)50-24-44-31-35(43-22-29(25-9-5-3-6-10-25)26-11-7-4-8-12-26)46-40(47-36(31)50)49-16-15-28(23-49)45-37(53)27-13-14-30(42-21-27)48-17-19-55-20-18-48;3-2(4,5)1(6)7/h3-14,21,24,28-29,32-34,39,51-52H,2,15-20,22-23H2,1H3,(H,41,54)(H,45,53)(H,43,46,47);(H,6,7)/t28-,32+,33-,34+,39-;/m1./s1
InChIKeyJCQXKRLFGQREJK-MXCOHUOVSA-N
XLogP2.70
TPSA229.42 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.89
LogP ≤ 52.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid 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 N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 25030379) is N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)c5ccc(N6CCOCC6)nc5)C4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JCQXKRLFGQREJK-MXCOHUOVSA-N. The full InChI is InChI=1S/C40H46N10O6.C2HF3O2/c1-2-41-38(54)34-32(51)33(52)39(56-34)50-24-44-31-35(43-22-29(25-9-5-3-6-10-25)26-11-7-4-8-12-26)46-40(47-36(31)50)49-16-15-28(23-49)45-37(53)27-13-14-30(42-21-27)48-17-19-55-20-18-48;3-2(4,5)1(6)7/h3-14,21,24,28-29,32-34,39,51-52H,2,15-20,22-23H2,1H3,(H,41,54)(H,45,53)(H,43,46,47);(H,6,7)/t28-,32+,33-,34+,39-;/m1./s1.
What are the key properties of N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 876.89 g/mol, XLogP of 2.70, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25030379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).