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

C46H49F3N12O7 — CID 87130050

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

6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-[(2,2,2-trifluoroacetyl)oxymethyl]pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 87130050) has the molecular formula C46H49F3N12O7 and a molecular weight of 938.97 g/mol. Its IUPAC name is 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-[(2,2,2-trifluoroacetyl)oxymethyl]pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-[(2,2,2-trifluoroacetyl)oxymethyl]pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid
• PubChem CID: 87130050
• Molecular Formula: C46H49F3N12O7
• Molecular Weight: 938.97 g/mol
• Exact Mass: 938.38
• IUPAC Name: 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-[(2,2,2-trifluoroacetyl)oxymethyl]pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid
• SMILES: O=C(NC1CCN(c2ccc(C(=O)O)cn2)CC1)N[C@@H]1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](n5cc(COC(=O)C(F)(F)F)cn5)[C@@H](O)[C@H]4O)c3n2)C1
• InChI: InChI=1S/C46H49F3N12O7/c47-46(48,49)43(66)68-25-27-20-53-61(23-27)35-19-34(38(62)39(35)63)60-26-52-37-40(51-22-33(28-7-3-1-4-8-28)29-9-5-2-6-10-29)56-44(57-41(37)60)59-18-15-32(24-59)55-45(67)54-31-13-16-58(17-14-31)36-12-11-30(21-50-36)42(64)65/h1-12,20-21,23,26,31-35,38-39,62-63H,13-19,22,24-25H2,(H,64,65)(H,51,56,57)(H2,54,55,67)/t32-,34-,35+,38+,39-/m1/s1
• InChIKey: LHJQIBCWHGSVSP-YAEIZAJYSA-N
• XLogP: 4.42
• TPSA: 238.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.97
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-[(2,2,2-trifluoroacetyl)oxymethyl]pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-[(2,2,2-trifluoroacetyl)oxymethyl]pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid (CID 87130050) is 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-[(2,2,2-trifluoroacetyl)oxymethyl]pyrazol-1-yl]cyclopentyl]-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-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-[(2,2,2-trifluoroacetyl)oxymethyl]pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-[(2,2,2-trifluoroacetyl)oxymethyl]pyrazol-1-yl]cyclopentyl]-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)N[C@@H]1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](n5cc(COC(=O)C(F)(F)F)cn5)[C@@H](O)[C@H]4O)c3n2)C1.

What is the InChIKey of 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-[(2,2,2-trifluoroacetyl)oxymethyl]pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid?

The InChIKey is LHJQIBCWHGSVSP-YAEIZAJYSA-N. The full InChI is InChI=1S/C46H49F3N12O7/c47-46(48,49)43(66)68-25-27-20-53-61(23-27)35-19-34(38(62)39(35)63)60-26-52-37-40(51-22-33(28-7-3-1-4-8-28)29-9-5-2-6-10-29)56-44(57-41(37)60)59-18-15-32(24-59)55-45(67)54-31-13-16-58(17-14-31)36-12-11-30(21-50-36)42(64)65/h1-12,20-21,23,26,31-35,38-39,62-63H,13-19,22,24-25H2,(H,64,65)(H,51,56,57)(H2,54,55,67)/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-[(2,2,2-trifluoroacetyl)oxymethyl]pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid?

6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-[(2,2,2-trifluoroacetyl)oxymethyl]pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 938.97 g/mol, XLogP of 4.42, 14 rotatable bonds, 6 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-[(2,2,2-trifluoroacetyl)oxymethyl]pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 87130050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).