methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate

C36H33F2N3O6 — CID 155038125

About methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 155038125) has the molecular formula C36H33F2N3O6 and a molecular weight of 641.67 g/mol. Its IUPAC name is methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate
• PubChem CID: 155038125
• Molecular Formula: C36H33F2N3O6
• Molecular Weight: 641.67 g/mol
• Exact Mass: 641.23
• IUPAC Name: methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1CCCN1Cc1cc2nc(-c3cccc(-c4cccc(-c5ccc(C=O)c(OC)n5)c4C)c3C)oc2cc1OC(F)F
• InChI: InChI=1S/C36H33F2N3O6/c1-20-24(8-5-10-26(20)28-14-13-22(19-42)33(39-28)44-3)25-9-6-11-27(21(25)2)34-40-29-16-23(31(47-36(37)38)17-32(29)46-34)18-41-15-7-12-30(41)35(43)45-4/h5-6,8-11,13-14,16-17,19,30,36H,7,12,15,18H2,1-4H3/t30-/m0/s1
• InChIKey: GXEVBAYUCZEOBA-PMERELPUSA-N
• XLogP: 7.40
• TPSA: 103.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.67
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate (CID 155038125) is methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1Cc1cc2nc(-c3cccc(-c4cccc(-c5ccc(C=O)c(OC)n5)c4C)c3C)oc2cc1OC(F)F.

What is the InChIKey of methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate?

The InChIKey is GXEVBAYUCZEOBA-PMERELPUSA-N. The full InChI is InChI=1S/C36H33F2N3O6/c1-20-24(8-5-10-26(20)28-14-13-22(19-42)33(39-28)44-3)25-9-6-11-27(21(25)2)34-40-29-16-23(31(47-36(37)38)17-32(29)46-34)18-41-15-7-12-30(41)35(43)45-4/h5-6,8-11,13-14,16-17,19,30,36H,7,12,15,18H2,1-4H3/t30-/m0/s1.

What are the key properties of methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate?

methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 641.67 g/mol, XLogP of 7.40, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 155038125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).