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

C44H47F3N10O8 — CID 25030605

IUPACN-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCc1cc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)c6ccc(N7CCOCC7)nc6)C5)nc43)[C@H](O)[C@@H]2O)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C42H46N10O6.C2HF3O2/c1-2-29-21-32(58-49-29)37-35(53)36(54)41(57-37)52-25-45-34-38(44-23-31(26-9-5-3-6-10-26)27-11-7-4-8-12-27)47-42(48-39(34)52)51-16-15-30(24-51)46-40(55)28-13-14-33(43-22-28)50-17-19-56-20-18-50;3-2(4,5)1(6)7/h3-14,21-22,25,30-31,35-37,41,53-54H,2,15-20,23-24H2,1H3,(H,46,55)(H,44,47,48);(H,6,7)/t30-,35+,36-,37-,41-;/m1./s1
InChIKeySRODVZGQALSUAF-GQWNLCJQSA-N
MW900.92 g/mol
LogP4.49
Rot. Bonds12

About N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-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-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 25030605) has the molecular formula C44H47F3N10O8 and a molecular weight of 900.92 g/mol. Its IUPAC name is N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-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-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID25030605
Molecular FormulaC44H47F3N10O8
Molecular Weight900.92 g/mol
Exact Mass900.35
IUPAC NameN-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCc1cc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)c6ccc(N7CCOCC7)nc6)C5)nc43)[C@H](O)[C@@H]2O)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C42H46N10O6.C2HF3O2/c1-2-29-21-32(58-49-29)37-35(53)36(54)41(57-37)52-25-45-34-38(44-23-31(26-9-5-3-6-10-26)27-11-7-4-8-12-27)47-42(48-39(34)52)51-16-15-30(24-51)46-40(55)28-13-14-33(43-22-28)50-17-19-56-20-18-50;3-2(4,5)1(6)7/h3-14,21-22,25,30-31,35-37,41,53-54H,2,15-20,23-24H2,1H3,(H,46,55)(H,44,47,48);(H,6,7)/t30-,35+,36-,37-,41-;/m1./s1
InChIKeySRODVZGQALSUAF-GQWNLCJQSA-N
XLogP4.49
TPSA226.35 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.92
LogP ≤ 54.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-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-(3-ethyl-1,2-oxazol-5-yl)-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-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 25030605) is N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-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-(3-ethyl-1,2-oxazol-5-yl)-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-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CCc1cc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)c6ccc(N7CCOCC7)nc6)C5)nc43)[C@H](O)[C@@H]2O)on1.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-(3-ethyl-1,2-oxazol-5-yl)-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 SRODVZGQALSUAF-GQWNLCJQSA-N. The full InChI is InChI=1S/C42H46N10O6.C2HF3O2/c1-2-29-21-32(58-49-29)37-35(53)36(54)41(57-37)52-25-45-34-38(44-23-31(26-9-5-3-6-10-26)27-11-7-4-8-12-27)47-42(48-39(34)52)51-16-15-30(24-51)46-40(55)28-13-14-33(43-22-28)50-17-19-56-20-18-50;3-2(4,5)1(6)7/h3-14,21-22,25,30-31,35-37,41,53-54H,2,15-20,23-24H2,1H3,(H,46,55)(H,44,47,48);(H,6,7)/t30-,35+,36-,37-,41-;/m1./s1.
What are the key properties of N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-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-(3-ethyl-1,2-oxazol-5-yl)-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 900.92 g/mol, XLogP of 4.49, 12 rotatable bonds, 5 hydrogen bond donors, and 16 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-(3-ethyl-1,2-oxazol-5-yl)-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 25030605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).