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

C38H36F4N4O4 — CID 156788242

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

(2S)-1-[[6-(difluoromethoxy)-2-[3-[2-(fluoromethyl)-3-[5-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 156788242) has the molecular formula C38H36F4N4O4 and a molecular weight of 688.72 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[3-[2-(fluoromethyl)-3-[5-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[6-(difluoromethoxy)-2-[3-[2-(fluoromethyl)-3-[5-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 156788242
• Molecular Formula: C38H36F4N4O4
• Molecular Weight: 688.72 g/mol
• Exact Mass: 688.27
• IUPAC Name: (2S)-1-[[6-(difluoromethoxy)-2-[3-[2-(fluoromethyl)-3-[5-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-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(-c2cnc(CN3CCCC3)c(F)c2)c1CF
• InChI: InChI=1S/C38H36F4N4O4/c1-22-25(28-10-5-9-27(29(28)18-39)23-15-30(40)32(43-19-23)21-45-12-2-3-13-45)7-4-8-26(22)36-44-31-16-24(20-46-14-6-11-33(46)37(47)48)34(50-38(41)42)17-35(31)49-36/h4-5,7-10,15-17,19,33,38H,2-3,6,11-14,18,20-21H2,1H3,(H,47,48)/t33-/m0/s1
• InChIKey: YVBFRGQZYDYSOU-XIFFEERXSA-N
• XLogP: 8.39
• TPSA: 91.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.72
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[3-[2-(fluoromethyl)-3-[5-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 156788242) is (2S)-1-[[6-(difluoromethoxy)-2-[3-[2-(fluoromethyl)-3-[5-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[6-(difluoromethoxy)-2-[3-[2-(fluoromethyl)-3-[5-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[6-(difluoromethoxy)-2-[3-[2-(fluoromethyl)-3-[5-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-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(-c2cnc(CN3CCCC3)c(F)c2)c1CF.

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

The InChIKey is YVBFRGQZYDYSOU-XIFFEERXSA-N. The full InChI is InChI=1S/C38H36F4N4O4/c1-22-25(28-10-5-9-27(29(28)18-39)23-15-30(40)32(43-19-23)21-45-12-2-3-13-45)7-4-8-26(22)36-44-31-16-24(20-46-14-6-11-33(46)37(47)48)34(50-38(41)42)17-35(31)49-36/h4-5,7-10,15-17,19,33,38H,2-3,6,11-14,18,20-21H2,1H3,(H,47,48)/t33-/m0/s1.

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

(2S)-1-[[6-(difluoromethoxy)-2-[3-[2-(fluoromethyl)-3-[5-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 688.72 g/mol, XLogP of 8.39, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[6-(difluoromethoxy)-2-[3-[2-(fluoromethyl)-3-[5-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 156788242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).