N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide

C37H37F3N12O4 — CID 87636894

IUPACN-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](N(C(=O)C(F)(F)F)c6ccncc6)C5)nc43)[C@@H](O)[C@@H]2O)n1
InChIInChI=1S/C37H37F3N12O4/c1-2-51-47-32(46-48-51)30-28(53)29(54)34(56-30)50-21-43-27-31(42-19-26(22-9-5-3-6-10-22)23-11-7-4-8-12-23)44-36(45-33(27)50)49-18-15-25(20-49)52(35(55)37(38,39)40)24-13-16-41-17-14-24/h3-14,16-17,21,25-26,28-30,34,53-54H,2,15,18-20H2,1H3,(H,42,44,45)/t25-,28+,29+,30+,34-/m1/s1
InChIKeyHQZLWDMXRLNKLI-FYXBUZHGSA-N
MW770.78 g/mol
LogP3.64
Rot. Bonds11

About N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide

N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide (PubChem CID 87636894) has the molecular formula C37H37F3N12O4 and a molecular weight of 770.78 g/mol. Its IUPAC name is N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide.

Molecular Properties

Compound NameN-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide
PubChem CID87636894
Molecular FormulaC37H37F3N12O4
Molecular Weight770.78 g/mol
Exact Mass770.30
IUPAC NameN-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](N(C(=O)C(F)(F)F)c6ccncc6)C5)nc43)[C@@H](O)[C@@H]2O)n1
InChIInChI=1S/C37H37F3N12O4/c1-2-51-47-32(46-48-51)30-28(53)29(54)34(56-30)50-21-43-27-31(42-19-26(22-9-5-3-6-10-22)23-11-7-4-8-12-23)44-36(45-33(27)50)49-18-15-25(20-49)52(35(55)37(38,39)40)24-13-16-41-17-14-24/h3-14,16-17,21,25-26,28-30,34,53-54H,2,15,18-20H2,1H3,(H,42,44,45)/t25-,28+,29+,30+,34-/m1/s1
InChIKeyHQZLWDMXRLNKLI-FYXBUZHGSA-N
XLogP3.64
TPSA185.36 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.78
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide?
The IUPAC name of N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide (CID 87636894) is N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide.
What is the SMILES notation for N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide?
The canonical SMILES for N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](N(C(=O)C(F)(F)F)c6ccncc6)C5)nc43)[C@@H](O)[C@@H]2O)n1.
What is the InChIKey of N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide?
The InChIKey is HQZLWDMXRLNKLI-FYXBUZHGSA-N. The full InChI is InChI=1S/C37H37F3N12O4/c1-2-51-47-32(46-48-51)30-28(53)29(54)34(56-30)50-21-43-27-31(42-19-26(22-9-5-3-6-10-22)23-11-7-4-8-12-23)44-36(45-33(27)50)49-18-15-25(20-49)52(35(55)37(38,39)40)24-13-16-41-17-14-24/h3-14,16-17,21,25-26,28-30,34,53-54H,2,15,18-20H2,1H3,(H,42,44,45)/t25-,28+,29+,30+,34-/m1/s1.
What are the key properties of N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide?
N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide has a molecular weight of 770.78 g/mol, XLogP of 3.64, 11 rotatable bonds, 3 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,3S,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide is sourced from PubChem (CID 87636894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).