6-[4-[[1-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid

C42H45F3N10O8 — CID 68836876

IUPAC6-[4-[[1-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(NC1CCN(c2ccc(C(=O)O)cn2)CC1)NC1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4O[C@H](COC(=O)C(F)(F)F)[C@H](O)[C@@H]4O)c3n2)C1
InChIInChI=1S/C42H45F3N10O8/c43-42(44,45)39(60)62-22-30-33(56)34(57)37(63-30)55-23-48-32-35(47-20-29(24-7-3-1-4-8-24)25-9-5-2-6-10-25)51-40(52-36(32)55)54-18-15-28(21-54)50-41(61)49-27-13-16-53(17-14-27)31-12-11-26(19-46-31)38(58)59/h1-12,19,23,27-30,33-34,37,56-57H,13-18,20-22H2,(H,58,59)(H,47,51,52)(H2,49,50,61)/t28?,30-,33+,34+,37-/m1/s1
InChIKeyPPHQUMVISMHDQF-GJNMVSNMSA-N
MW874.88 g/mol
LogP3.44
Rot. Bonds13

About 6-[4-[[1-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid

6-[4-[[1-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 68836876) has the molecular formula C42H45F3N10O8 and a molecular weight of 874.88 g/mol. Its IUPAC name is 6-[4-[[1-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[1-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid
PubChem CID68836876
Molecular FormulaC42H45F3N10O8
Molecular Weight874.88 g/mol
Exact Mass874.34
IUPAC Name6-[4-[[1-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(NC1CCN(c2ccc(C(=O)O)cn2)CC1)NC1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4O[C@H](COC(=O)C(F)(F)F)[C@H](O)[C@@H]4O)c3n2)C1
InChIInChI=1S/C42H45F3N10O8/c43-42(44,45)39(60)62-22-30-33(56)34(57)37(63-30)55-23-48-32-35(47-20-29(24-7-3-1-4-8-24)25-9-5-2-6-10-25)51-40(52-36(32)55)54-18-15-28(21-54)50-41(61)49-27-13-16-53(17-14-27)31-12-11-26(19-46-31)38(58)59/h1-12,19,23,27-30,33-34,37,56-57H,13-18,20-22H2,(H,58,59)(H,47,51,52)(H2,49,50,61)/t28?,30-,33+,34+,37-/m1/s1
InChIKeyPPHQUMVISMHDQF-GJNMVSNMSA-N
XLogP3.44
TPSA229.42 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.88
LogP ≤ 53.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 6-[4-[[1-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[1-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[[1-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid (CID 68836876) is 6-[4-[[1-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[1-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[[1-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid is O=C(NC1CCN(c2ccc(C(=O)O)cn2)CC1)NC1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4O[C@H](COC(=O)C(F)(F)F)[C@H](O)[C@@H]4O)c3n2)C1.
What is the InChIKey of 6-[4-[[1-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is PPHQUMVISMHDQF-GJNMVSNMSA-N. The full InChI is InChI=1S/C42H45F3N10O8/c43-42(44,45)39(60)62-22-30-33(56)34(57)37(63-30)55-23-48-32-35(47-20-29(24-7-3-1-4-8-24)25-9-5-2-6-10-25)51-40(52-36(32)55)54-18-15-28(21-54)50-41(61)49-27-13-16-53(17-14-27)31-12-11-26(19-46-31)38(58)59/h1-12,19,23,27-30,33-34,37,56-57H,13-18,20-22H2,(H,58,59)(H,47,51,52)(H2,49,50,61)/t28?,30-,33+,34+,37-/m1/s1.
What are the key properties of 6-[4-[[1-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid?
6-[4-[[1-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 874.88 g/mol, XLogP of 3.44, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[1-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 68836876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).