ethyl 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-carboxylate;2,2,2-trifluoroacetic acid

C48H55F3N12O8 — CID 86622813

IUPACethyl 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-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1ccc(N2CCC(NC(=O)N[C@@H]3CCN(c4nc(NCC(c5ccccc5)c5ccccc5)c5ncn([C@@H]6C[C@H](n7cc(CO)cn7)[C@@H](O)[C@H]6O)c5n4)C3)CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C46H54N12O6.C2HF3O2/c1-2-64-44(62)32-13-14-38(47-23-32)55-18-15-33(16-19-55)51-46(63)52-34-17-20-56(26-34)45-53-42(48-24-35(30-9-5-3-6-10-30)31-11-7-4-8-12-31)39-43(54-45)57(28-49-39)36-21-37(41(61)40(36)60)58-25-29(27-59)22-50-58;3-2(4,5)1(6)7/h3-14,22-23,25,28,33-37,40-41,59-61H,2,15-21,24,26-27H2,1H3,(H,48,53,54)(H2,51,52,63);(H,6,7)/t34-,36-,37+,40+,41-;/m1./s1
InChIKeyZUDGAKKEYCOIAC-CLRKHCNSSA-N
MW985.04 g/mol
LogP4.42
Rot. Bonds14

About ethyl 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-carboxylate;2,2,2-trifluoroacetic acid

ethyl 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-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 86622813) has the molecular formula C48H55F3N12O8 and a molecular weight of 985.04 g/mol. Its IUPAC name is ethyl 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-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 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-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID86622813
Molecular FormulaC48H55F3N12O8
Molecular Weight985.04 g/mol
Exact Mass984.42
IUPAC Nameethyl 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-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1ccc(N2CCC(NC(=O)N[C@@H]3CCN(c4nc(NCC(c5ccccc5)c5ccccc5)c5ncn([C@@H]6C[C@H](n7cc(CO)cn7)[C@@H](O)[C@H]6O)c5n4)C3)CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C46H54N12O6.C2HF3O2/c1-2-64-44(62)32-13-14-38(47-23-32)55-18-15-33(16-19-55)51-46(63)52-34-17-20-56(26-34)45-53-42(48-24-35(30-9-5-3-6-10-30)31-11-7-4-8-12-31)39-43(54-45)57(28-49-39)36-21-37(41(61)40(36)60)58-25-29(27-59)22-50-58;3-2(4,5)1(6)7/h3-14,22-23,25,28,33-37,40-41,59-61H,2,15-21,24,26-27H2,1H3,(H,48,53,54)(H2,51,52,63);(H,6,7)/t34-,36-,37+,40+,41-;/m1./s1
InChIKeyZUDGAKKEYCOIAC-CLRKHCNSSA-N
XLogP4.42
TPSA258.24 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.04
LogP ≤ 54.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze ethyl 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-carboxylate;2,2,2-trifluoroacetic acid 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 ethyl 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-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 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-carboxylate;2,2,2-trifluoroacetic acid (CID 86622813) is ethyl 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-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 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-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 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-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1ccc(N2CCC(NC(=O)N[C@@H]3CCN(c4nc(NCC(c5ccccc5)c5ccccc5)c5ncn([C@@H]6C[C@H](n7cc(CO)cn7)[C@@H](O)[C@H]6O)c5n4)C3)CC2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 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-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is ZUDGAKKEYCOIAC-CLRKHCNSSA-N. The full InChI is InChI=1S/C46H54N12O6.C2HF3O2/c1-2-64-44(62)32-13-14-38(47-23-32)55-18-15-33(16-19-55)51-46(63)52-34-17-20-56(26-34)45-53-42(48-24-35(30-9-5-3-6-10-30)31-11-7-4-8-12-31)39-43(54-45)57(28-49-39)36-21-37(41(61)40(36)60)58-25-29(27-59)22-50-58;3-2(4,5)1(6)7/h3-14,22-23,25,28,33-37,40-41,59-61H,2,15-21,24,26-27H2,1H3,(H,48,53,54)(H2,51,52,63);(H,6,7)/t34-,36-,37+,40+,41-;/m1./s1.
What are the key properties of ethyl 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-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 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-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 985.04 g/mol, XLogP of 4.42, 14 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86622813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).