2-[4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexyl]acetic acid

C31H33F2N3O5 — CID 58778399

About 2-[4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexyl]acetic acid

2-[4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexyl]acetic acid (PubChem CID 58778399) has the molecular formula C31H33F2N3O5 and a molecular weight of 565.62 g/mol. Its IUPAC name is 2-[4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexyl]acetic acid
• PubChem CID: 58778399
• Molecular Formula: C31H33F2N3O5
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.24
• IUPAC Name: 2-[4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexyl]acetic acid
• SMILES: Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4COC4CCC(CC(=O)O)CC4)cc3o2)c2cc(F)ccc21
• InChI: InChI=1S/C31H33F2N3O5/c1-35-16-25(24-14-20(32)5-9-27(24)35)31-34-26-8-4-19(10-28(26)41-31)11-29(37)36-15-21(33)13-22(36)17-40-23-6-2-18(3-7-23)12-30(38)39/h4-5,8-10,14,16,18,21-23H,2-3,6-7,11-13,15,17H2,1H3,(H,38,39)/t18?,21-,22-,23?/m0/s1
• InChIKey: SZXOPJMDKJMFDR-CDSKWGQSSA-N
• XLogP: 5.66
• TPSA: 97.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexyl]acetic acid (CID 58778399) is 2-[4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexyl]acetic acid is Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4COC4CCC(CC(=O)O)CC4)cc3o2)c2cc(F)ccc21.

What is the InChIKey of 2-[4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexyl]acetic acid?

The InChIKey is SZXOPJMDKJMFDR-CDSKWGQSSA-N. The full InChI is InChI=1S/C31H33F2N3O5/c1-35-16-25(24-14-20(32)5-9-27(24)35)31-34-26-8-4-19(10-28(26)41-31)11-29(37)36-15-21(33)13-22(36)17-40-23-6-2-18(3-7-23)12-30(38)39/h4-5,8-10,14,16,18,21-23H,2-3,6-7,11-13,15,17H2,1H3,(H,38,39)/t18?,21-,22-,23?/m0/s1.

What are the key properties of 2-[4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexyl]acetic acid?

2-[4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexyl]acetic acid has a molecular weight of 565.62 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexyl]acetic acid is sourced from PubChem (CID 58778399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).