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

C40H41F2N5O6 — CID 175360624

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

[6-(difluoromethoxy)-2-[3-[3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate (PubChem CID 175360624) has the molecular formula C40H41F2N5O6 and a molecular weight of 725.79 g/mol. Its IUPAC name is [6-(difluoromethoxy)-2-[3-[3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [6-(difluoromethoxy)-2-[3-[3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate
• PubChem CID: 175360624
• Molecular Formula: C40H41F2N5O6
• Molecular Weight: 725.79 g/mol
• Exact Mass: 725.30
• IUPAC Name: [6-(difluoromethoxy)-2-[3-[3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4nc5cc(COC(=O)[C@@H]6CCCN6)c(OC(F)F)cc5o4)c3C)c2C)ccc1CNCC1CCC(=O)N1
• InChI: InChI=1S/C40H41F2N5O6/c1-22-27(7-4-9-29(22)31-14-12-24(37(46-31)50-3)19-43-20-26-13-15-36(48)45-26)28-8-5-10-30(23(28)2)38-47-33-17-25(21-51-39(49)32-11-6-16-44-32)34(53-40(41)42)18-35(33)52-38/h4-5,7-10,12,14,17-18,26,32,40,43-44H,6,11,13,15-16,19-21H2,1-3H3,(H,45,48)/t26?,32-/m0/s1
• InChIKey: IFEYSUXAKFTUAQ-AKWYTYQQSA-N
• XLogP: 6.61
• TPSA: 136.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.79
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [6-(difluoromethoxy)-2-[3-[3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate (CID 175360624) is [6-(difluoromethoxy)-2-[3-[3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate.

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

The canonical SMILES for [6-(difluoromethoxy)-2-[3-[3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate is COc1nc(-c2cccc(-c3cccc(-c4nc5cc(COC(=O)[C@@H]6CCCN6)c(OC(F)F)cc5o4)c3C)c2C)ccc1CNCC1CCC(=O)N1.

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

The InChIKey is IFEYSUXAKFTUAQ-AKWYTYQQSA-N. The full InChI is InChI=1S/C40H41F2N5O6/c1-22-27(7-4-9-29(22)31-14-12-24(37(46-31)50-3)19-43-20-26-13-15-36(48)45-26)28-8-5-10-30(23(28)2)38-47-33-17-25(21-51-39(49)32-11-6-16-44-32)34(53-40(41)42)18-35(33)52-38/h4-5,7-10,12,14,17-18,26,32,40,43-44H,6,11,13,15-16,19-21H2,1-3H3,(H,45,48)/t26?,32-/m0/s1.

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

[6-(difluoromethoxy)-2-[3-[3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate has a molecular weight of 725.79 g/mol, XLogP of 6.61, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(difluoromethoxy)-2-[3-[3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 175360624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).