6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C46H51F3N12O8 — CID 86622823

IUPAC6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCN(c2ccc(C(=O)O)cn2)CC1)N[C@@H]1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](n5cc(CO)cn5)[C@@H](O)[C@H]4O)c3n2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C44H50N12O6.C2HF3O2/c57-25-27-20-48-56(23-27)35-19-34(38(58)39(35)59)55-26-47-37-40(46-22-33(28-7-3-1-4-8-28)29-9-5-2-6-10-29)51-43(52-41(37)55)54-18-15-32(24-54)50-44(62)49-31-13-16-53(17-14-31)36-12-11-30(21-45-36)42(60)61;3-2(4,5)1(6)7/h1-12,20-21,23,26,31-35,38-39,57-59H,13-19,22,24-25H2,(H,60,61)(H,46,51,52)(H2,49,50,62);(H,6,7)/t32-,34-,35+,38+,39-;/m1./s1
InChIKeyZKUOLRMIBYWSDY-FNRYPNPHSA-N
MW956.98 g/mol
LogP3.94
Rot. Bonds13

About 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 86622823) has the molecular formula C46H51F3N12O8 and a molecular weight of 956.98 g/mol. Its IUPAC name is 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID86622823
Molecular FormulaC46H51F3N12O8
Molecular Weight956.98 g/mol
Exact Mass956.39
IUPAC Name6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCN(c2ccc(C(=O)O)cn2)CC1)N[C@@H]1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](n5cc(CO)cn5)[C@@H](O)[C@H]4O)c3n2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C44H50N12O6.C2HF3O2/c57-25-27-20-48-56(23-27)35-19-34(38(58)39(35)59)55-26-47-37-40(46-22-33(28-7-3-1-4-8-28)29-9-5-2-6-10-29)51-43(52-41(37)55)54-18-15-32(24-54)50-44(62)49-31-13-16-53(17-14-31)36-12-11-30(21-45-36)42(60)61;3-2(4,5)1(6)7/h1-12,20-21,23,26,31-35,38-39,57-59H,13-19,22,24-25H2,(H,60,61)(H,46,51,52)(H2,49,50,62);(H,6,7)/t32-,34-,35+,38+,39-;/m1./s1
InChIKeyZKUOLRMIBYWSDY-FNRYPNPHSA-N
XLogP3.94
TPSA269.24 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.98
LogP ≤ 53.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 86622823) is 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(NC1CCN(c2ccc(C(=O)O)cn2)CC1)N[C@@H]1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](n5cc(CO)cn5)[C@@H](O)[C@H]4O)c3n2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZKUOLRMIBYWSDY-FNRYPNPHSA-N. The full InChI is InChI=1S/C44H50N12O6.C2HF3O2/c57-25-27-20-48-56(23-27)35-19-34(38(58)39(35)59)55-26-47-37-40(46-22-33(28-7-3-1-4-8-28)29-9-5-2-6-10-29)51-43(52-41(37)55)54-18-15-32(24-54)50-44(62)49-31-13-16-53(17-14-31)36-12-11-30(21-45-36)42(60)61;3-2(4,5)1(6)7/h1-12,20-21,23,26,31-35,38-39,57-59H,13-19,22,24-25H2,(H,60,61)(H,46,51,52)(H2,49,50,62);(H,6,7)/t32-,34-,35+,38+,39-;/m1./s1.
What are the key properties of 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 956.98 g/mol, XLogP of 3.94, 13 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86622823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).