N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

C39H42F3N9O5 — CID 24863383

IUPACN-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)Nc5ccc(OC(F)(F)F)cc5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C39H42F3N9O5/c1-2-31(52)47-29-19-30(34(54)33(29)53)51-22-44-32-35(43-20-28(23-9-5-3-6-10-23)24-11-7-4-8-12-24)48-37(49-36(32)51)50-18-17-26(21-50)46-38(55)45-25-13-15-27(16-14-25)56-39(40,41)42/h3-16,22,26,28-30,33-34,53-54H,2,17-21H2,1H3,(H,47,52)(H,43,48,49)(H2,45,46,55)/t26-,29+,30-,33-,34+/m1/s1
InChIKeyFJLQVDFYMSJNQK-IIIWRBJBSA-N
MW773.82 g/mol
LogP4.93
Rot. Bonds12

About N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (PubChem CID 24863383) has the molecular formula C39H42F3N9O5 and a molecular weight of 773.82 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
PubChem CID24863383
Molecular FormulaC39H42F3N9O5
Molecular Weight773.82 g/mol
Exact Mass773.33
IUPAC NameN-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)Nc5ccc(OC(F)(F)F)cc5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C39H42F3N9O5/c1-2-31(52)47-29-19-30(34(54)33(29)53)51-22-44-32-35(43-20-28(23-9-5-3-6-10-23)24-11-7-4-8-12-24)48-37(49-36(32)51)50-18-17-26(21-50)46-38(55)45-25-13-15-27(16-14-25)56-39(40,41)42/h3-16,22,26,28-30,33-34,53-54H,2,17-21H2,1H3,(H,47,52)(H,43,48,49)(H2,45,46,55)/t26-,29+,30-,33-,34+/m1/s1
InChIKeyFJLQVDFYMSJNQK-IIIWRBJBSA-N
XLogP4.93
TPSA178.79 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.82
LogP ≤ 54.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide 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-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The IUPAC name of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (CID 24863383) is N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.
What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The canonical SMILES for N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)Nc5ccc(OC(F)(F)F)cc5)C4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The InChIKey is FJLQVDFYMSJNQK-IIIWRBJBSA-N. The full InChI is InChI=1S/C39H42F3N9O5/c1-2-31(52)47-29-19-30(34(54)33(29)53)51-22-44-32-35(43-20-28(23-9-5-3-6-10-23)24-11-7-4-8-12-24)48-37(49-36(32)51)50-18-17-26(21-50)46-38(55)45-25-13-15-27(16-14-25)56-39(40,41)42/h3-16,22,26,28-30,33-34,53-54H,2,17-21H2,1H3,(H,47,52)(H,43,48,49)(H2,45,46,55)/t26-,29+,30-,33-,34+/m1/s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide has a molecular weight of 773.82 g/mol, XLogP of 4.93, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is sourced from PubChem (CID 24863383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).