(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C₄₀H₃₉F₂N₅O₅ — CID 155037788

About (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 155037788) has the molecular formula C₄₀H₃₉F₂N₅O₅ and a molecular weight of 707.78 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 155037788
• Molecular Formula: C₄₀H₃₉F₂N₅O₅
• Molecular Weight: 707.78 g/mol
• Exact Mass: 707.29
• IUPAC Name: (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1c(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CC(C)(C)C4)cnc3o2)c1C
• InChI: InChI=1S/C40H39F2N5O5/c1-22-26(27-9-6-11-29(23(27)2)36-45-31-14-24(17-43-37(31)52-36)18-46-20-40(3,4)21-46)8-5-10-28(22)35-44-30-15-25(19-47-13-7-12-32(47)38(48)49)33(51-39(41)42)16-34(30)50-35/h5-6,8-11,14-17,32,39H,7,12-13,18-21H2,1-4H3,(H,48,49)/t32-/m0/s1
• InChIKey: UAKSBCCKUKQNRE-YTTGMZPUSA-N
• XLogP: 8.47
• TPSA: 117.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.78
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 155037788) is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CC(C)(C)C4)cnc3o2)c1C.

What is the InChIKey of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is UAKSBCCKUKQNRE-YTTGMZPUSA-N. The full InChI is InChI=1S/C40H39F2N5O5/c1-22-26(27-9-6-11-29(23(27)2)36-45-31-14-24(17-43-37(31)52-36)18-46-20-40(3,4)21-46)8-5-10-28(22)35-44-30-15-25(19-47-13-7-12-32(47)38(48)49)33(51-39(41)42)16-34(30)50-35/h5-6,8-11,14-17,32,39H,7,12-13,18-21H2,1-4H3,(H,48,49)/t32-/m0/s1.

What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 707.78 g/mol, XLogP of 8.47, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155037788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155037788 — identifiers, structure, computed properties (public domain)

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