methyl (2S,4R)-4-hydroxy-1-[[6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]pyrrolidine-2-carboxylate

C27H24F3N5O5 — CID 59394724

About methyl (2S,4R)-4-hydroxy-1-[[6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-hydroxy-1-[[6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 59394724) has the molecular formula C27H24F3N5O5 and a molecular weight of 555.51 g/mol. Its IUPAC name is methyl (2S,4R)-4-hydroxy-1-[[6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4R)-4-hydroxy-1-[[6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]pyrrolidine-2-carboxylate
• PubChem CID: 59394724
• Molecular Formula: C27H24F3N5O5
• Molecular Weight: 555.51 g/mol
• Exact Mass: 555.17
• IUPAC Name: methyl (2S,4R)-4-hydroxy-1-[[6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@@H](O)CN1Cc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1
• InChI: InChI=1S/C27H24F3N5O5/c1-39-25(37)23-12-20(36)14-34(23)13-19-11-24(32-15-31-19)40-21-5-6-22-16(9-21)7-8-35(22)26(38)33-18-4-2-3-17(10-18)27(28,29)30/h2-11,15,20,23,36H,12-14H2,1H3,(H,33,38)/t20-,23+/m1/s1
• InChIKey: LEPFXNCGQXXLLX-OFNKIYASSA-N
• XLogP: 4.43
• TPSA: 118.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.51
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-hydroxy-1-[[6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S,4R)-4-hydroxy-1-[[6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]pyrrolidine-2-carboxylate (CID 59394724) is methyl (2S,4R)-4-hydroxy-1-[[6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S,4R)-4-hydroxy-1-[[6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S,4R)-4-hydroxy-1-[[6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1Cc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1.

What is the InChIKey of methyl (2S,4R)-4-hydroxy-1-[[6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]pyrrolidine-2-carboxylate?

The InChIKey is LEPFXNCGQXXLLX-OFNKIYASSA-N. The full InChI is InChI=1S/C27H24F3N5O5/c1-39-25(37)23-12-20(36)14-34(23)13-19-11-24(32-15-31-19)40-21-5-6-22-16(9-21)7-8-35(22)26(38)33-18-4-2-3-17(10-18)27(28,29)30/h2-11,15,20,23,36H,12-14H2,1H3,(H,33,38)/t20-,23+/m1/s1.

What are the key properties of methyl (2S,4R)-4-hydroxy-1-[[6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]pyrrolidine-2-carboxylate?

methyl (2S,4R)-4-hydroxy-1-[[6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 555.51 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-4-hydroxy-1-[[6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59394724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).