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

C38H37F3N4O4 — CID 175159506

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

[6-(difluoromethoxy)-2-[3-[3-[2-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate (PubChem CID 175159506) has the molecular formula C38H37F3N4O4 and a molecular weight of 670.73 g/mol. Its IUPAC name is [6-(difluoromethoxy)-2-[3-[3-[2-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [6-(difluoromethoxy)-2-[3-[3-[2-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate
• PubChem CID: 175159506
• Molecular Formula: C38H37F3N4O4
• Molecular Weight: 670.73 g/mol
• Exact Mass: 670.28
• IUPAC Name: [6-(difluoromethoxy)-2-[3-[3-[2-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate
• SMILES: Cc1c(-c2nc3cc(COC(=O)[C@@H]4CCCN4)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2ccc(CN3CCCC3)nc2F)c1C
• InChI: InChI=1S/C38H37F3N4O4/c1-22-26(8-5-10-28(22)30-14-13-25(43-35(30)39)20-45-16-3-4-17-45)27-9-6-11-29(23(27)2)36-44-32-18-24(21-47-37(46)31-12-7-15-42-31)33(49-38(40)41)19-34(32)48-36/h5-6,8-11,13-14,18-19,31,38,42H,3-4,7,12,15-17,20-21H2,1-2H3/t31-/m0/s1
• InChIKey: IMKMTWLRENGLKX-HKBQPEDESA-N
• XLogP: 7.97
• TPSA: 89.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.73
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [6-(difluoromethoxy)-2-[3-[3-[2-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate (CID 175159506) is [6-(difluoromethoxy)-2-[3-[3-[2-fluoro-6-(pyrrolidin-1-ylmethyl)-3-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-[2-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate?

The canonical SMILES for [6-(difluoromethoxy)-2-[3-[3-[2-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate is Cc1c(-c2nc3cc(COC(=O)[C@@H]4CCCN4)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2ccc(CN3CCCC3)nc2F)c1C.

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

The InChIKey is IMKMTWLRENGLKX-HKBQPEDESA-N. The full InChI is InChI=1S/C38H37F3N4O4/c1-22-26(8-5-10-28(22)30-14-13-25(43-35(30)39)20-45-16-3-4-17-45)27-9-6-11-29(23(27)2)36-44-32-18-24(21-47-37(46)31-12-7-15-42-31)33(49-38(40)41)19-34(32)48-36/h5-6,8-11,13-14,18-19,31,38,42H,3-4,7,12,15-17,20-21H2,1-2H3/t31-/m0/s1.

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

[6-(difluoromethoxy)-2-[3-[3-[2-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate has a molecular weight of 670.73 g/mol, XLogP of 7.97, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(difluoromethoxy)-2-[3-[3-[2-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 175159506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).