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]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C40H40F3N9O7 — CID 25030143

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]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCc1cc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)c6cccnc6)C5)nc43)[C@H](O)[C@@H]2O)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H39N9O5.C2HF3O2/c1-2-26-18-29(52-45-26)33-31(48)32(49)37(51-33)47-22-41-30-34(40-20-28(23-10-5-3-6-11-23)24-12-7-4-8-13-24)43-38(44-35(30)47)46-17-15-27(21-46)42-36(50)25-14-9-16-39-19-25;3-2(4,5)1(6)7/h3-14,16,18-19,22,27-28,31-33,37,48-49H,2,15,17,20-21H2,1H3,(H,42,50)(H,40,43,44);(H,6,7)/t27-,31+,32-,33-,37-;/m1./s1
InChIKeyKTYYPNYCPSPZEC-PPTGSSLOSA-N
MW815.81 g/mol
LogP4.65
Rot. Bonds11

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]pyridine-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]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 25030143) has the molecular formula C40H40F3N9O7 and a molecular weight of 815.81 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]pyridine-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]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID25030143
Molecular FormulaC40H40F3N9O7
Molecular Weight815.81 g/mol
Exact Mass815.30
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]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCc1cc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)c6cccnc6)C5)nc43)[C@H](O)[C@@H]2O)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H39N9O5.C2HF3O2/c1-2-26-18-29(52-45-26)33-31(48)32(49)37(51-33)47-22-41-30-34(40-20-28(23-10-5-3-6-11-23)24-12-7-4-8-13-24)43-38(44-35(30)47)46-17-15-27(21-46)42-36(50)25-14-9-16-39-19-25;3-2(4,5)1(6)7/h3-14,16,18-19,22,27-28,31-33,37,48-49H,2,15,17,20-21H2,1H3,(H,42,50)(H,40,43,44);(H,6,7)/t27-,31+,32-,33-,37-;/m1./s1
InChIKeyKTYYPNYCPSPZEC-PPTGSSLOSA-N
XLogP4.65
TPSA213.88 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.81
LogP ≤ 54.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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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]pyridine-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]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 25030143) 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]pyridine-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]pyridine-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]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CCc1cc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)c6cccnc6)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]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KTYYPNYCPSPZEC-PPTGSSLOSA-N. The full InChI is InChI=1S/C38H39N9O5.C2HF3O2/c1-2-26-18-29(52-45-26)33-31(48)32(49)37(51-33)47-22-41-30-34(40-20-28(23-10-5-3-6-11-23)24-12-7-4-8-13-24)43-38(44-35(30)47)46-17-15-27(21-46)42-36(50)25-14-9-16-39-19-25;3-2(4,5)1(6)7/h3-14,16,18-19,22,27-28,31-33,37,48-49H,2,15,17,20-21H2,1H3,(H,42,50)(H,40,43,44);(H,6,7)/t27-,31+,32-,33-,37-;/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]pyridine-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]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 815.81 g/mol, XLogP of 4.65, 11 rotatable bonds, 5 hydrogen bond donors, and 14 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]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25030143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).