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

C38H39F3N12O6 — CID 25029903

IUPACN-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)c6cccnc6)C5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H38N12O4.C2HF3O2/c1-2-48-44-32(43-45-48)30-28(49)29(50)35(52-30)47-21-39-27-31(38-19-26(22-10-5-3-6-11-22)23-12-7-4-8-13-23)41-36(42-33(27)47)46-17-15-25(20-46)40-34(51)24-14-9-16-37-18-24;3-2(4,5)1(6)7/h3-14,16,18,21,25-26,28-30,35,49-50H,2,15,17,19-20H2,1H3,(H,40,51)(H,38,41,42);(H,6,7)/t25-,28+,29-,30+,35-;/m1./s1
InChIKeyOGBWUHOIZHKLBY-ZEAMJZGGSA-N
MW816.80 g/mol
LogP3.11
Rot. Bonds11

About N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-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,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 25029903) has the molecular formula C38H39F3N12O6 and a molecular weight of 816.80 g/mol. Its IUPAC name is N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-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,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID25029903
Molecular FormulaC38H39F3N12O6
Molecular Weight816.80 g/mol
Exact Mass816.31
IUPAC NameN-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)c6cccnc6)C5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H38N12O4.C2HF3O2/c1-2-48-44-32(43-45-48)30-28(49)29(50)35(52-30)47-21-39-27-31(38-19-26(22-10-5-3-6-11-22)23-12-7-4-8-13-23)41-36(42-33(27)47)46-17-15-25(20-46)40-34(51)24-14-9-16-37-18-24;3-2(4,5)1(6)7/h3-14,16,18,21,25-26,28-30,35,49-50H,2,15,17,19-20H2,1H3,(H,40,51)(H,38,41,42);(H,6,7)/t25-,28+,29-,30+,35-;/m1./s1
InChIKeyOGBWUHOIZHKLBY-ZEAMJZGGSA-N
XLogP3.11
TPSA231.45 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.80
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-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,5R)-5-(2-ethyltetrazol-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,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 25029903) is N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-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,5R)-5-(2-ethyltetrazol-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,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)c6cccnc6)C5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is OGBWUHOIZHKLBY-ZEAMJZGGSA-N. The full InChI is InChI=1S/C36H38N12O4.C2HF3O2/c1-2-48-44-32(43-45-48)30-28(49)29(50)35(52-30)47-21-39-27-31(38-19-26(22-10-5-3-6-11-22)23-12-7-4-8-13-23)41-36(42-33(27)47)46-17-15-25(20-46)40-34(51)24-14-9-16-37-18-24;3-2(4,5)1(6)7/h3-14,16,18,21,25-26,28-30,35,49-50H,2,15,17,19-20H2,1H3,(H,40,51)(H,38,41,42);(H,6,7)/t25-,28+,29-,30+,35-;/m1./s1.
What are the key properties of N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-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,5R)-5-(2-ethyltetrazol-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 816.80 g/mol, XLogP of 3.11, 11 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,5R)-5-(2-ethyltetrazol-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 25029903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).