benzyl (2R,4R)-1-[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]-4-hydroxypyrrolidine-2-carboxylate

C36H39F3N6O4 — CID 58325140

About benzyl (2R,4R)-1-[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]-4-hydroxypyrrolidine-2-carboxylate

benzyl (2R,4R)-1-[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 58325140) has the molecular formula C36H39F3N6O4 and a molecular weight of 676.74 g/mol. Its IUPAC name is benzyl (2R,4R)-1-[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R,4R)-1-[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]-4-hydroxypyrrolidine-2-carboxylate
• PubChem CID: 58325140
• Molecular Formula: C36H39F3N6O4
• Molecular Weight: 676.74 g/mol
• Exact Mass: 676.30
• IUPAC Name: benzyl (2R,4R)-1-[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]-4-hydroxypyrrolidine-2-carboxylate
• SMILES: N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(N1C[C@H](O)C[C@@H]1C(=O)OCc1ccccc1)[C@@H](C3)C2
• InChI: InChI=1S/C36H39F3N6O4/c37-36(38,39)49-30-9-5-4-8-24(30)17-41-34-42-18-27(16-40)32(44-34)43-21-35-13-23-10-25(14-35)31(26(11-23)15-35)45-19-28(46)12-29(45)33(47)48-20-22-6-2-1-3-7-22/h1-9,18,23,25-26,28-29,31,46H,10-15,17,19-21H2,(H2,41,42,43,44)/t23?,25-,26+,28-,29-,31?,35?/m1/s1
• InChIKey: HIHMEDQRHXCARV-PBFXURKSSA-N
• XLogP: 5.64
• TPSA: 132.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.74
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4R)-1-[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]-4-hydroxypyrrolidine-2-carboxylate?

The IUPAC name of benzyl (2R,4R)-1-[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]-4-hydroxypyrrolidine-2-carboxylate (CID 58325140) is benzyl (2R,4R)-1-[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]-4-hydroxypyrrolidine-2-carboxylate.

What is the SMILES notation for benzyl (2R,4R)-1-[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]-4-hydroxypyrrolidine-2-carboxylate?

The canonical SMILES for benzyl (2R,4R)-1-[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]-4-hydroxypyrrolidine-2-carboxylate is N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(N1C[C@H](O)C[C@@H]1C(=O)OCc1ccccc1)[C@@H](C3)C2.

What is the InChIKey of benzyl (2R,4R)-1-[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]-4-hydroxypyrrolidine-2-carboxylate?

The InChIKey is HIHMEDQRHXCARV-PBFXURKSSA-N. The full InChI is InChI=1S/C36H39F3N6O4/c37-36(38,39)49-30-9-5-4-8-24(30)17-41-34-42-18-27(16-40)32(44-34)43-21-35-13-23-10-25(14-35)31(26(11-23)15-35)45-19-28(46)12-29(45)33(47)48-20-22-6-2-1-3-7-22/h1-9,18,23,25-26,28-29,31,46H,10-15,17,19-21H2,(H2,41,42,43,44)/t23?,25-,26+,28-,29-,31?,35?/m1/s1.

What are the key properties of benzyl (2R,4R)-1-[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]-4-hydroxypyrrolidine-2-carboxylate?

benzyl (2R,4R)-1-[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 676.74 g/mol, XLogP of 5.64, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R,4R)-1-[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 58325140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).