2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid

C28H28FN5O5 — CID 69075298

About 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid

2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid (PubChem CID 69075298) has the molecular formula C28H28FN5O5 and a molecular weight of 533.56 g/mol. Its IUPAC name is 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid
• PubChem CID: 69075298
• Molecular Formula: C28H28FN5O5
• Molecular Weight: 533.56 g/mol
• Exact Mass: 533.21
• IUPAC Name: 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid
• SMILES: CCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(-c2nnc(CNc3cc(OC)ccn3)o2)cc1)C(=O)O
• InChI: InChI=1S/C28H28FN5O5/c1-4-18-13-20(29)11-16(2)25(18)26(35)32-22(28(36)37)12-17-5-7-19(8-6-17)27-34-33-24(39-27)15-31-23-14-21(38-3)9-10-30-23/h5-11,13-14,22H,4,12,15H2,1-3H3,(H,30,31)(H,32,35)(H,36,37)
• InChIKey: QBRVUJCVURTCNC-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 139.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.56
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid?

The IUPAC name of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid (CID 69075298) is 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid.

What is the SMILES notation for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid?

The canonical SMILES for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid is CCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(-c2nnc(CNc3cc(OC)ccn3)o2)cc1)C(=O)O.

What is the InChIKey of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid?

The InChIKey is QBRVUJCVURTCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O5/c1-4-18-13-20(29)11-16(2)25(18)26(35)32-22(28(36)37)12-17-5-7-19(8-6-17)27-34-33-24(39-27)15-31-23-14-21(38-3)9-10-30-23/h5-11,13-14,22H,4,12,15H2,1-3H3,(H,30,31)(H,32,35)(H,36,37).

What are the key properties of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid?

2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid has a molecular weight of 533.56 g/mol, XLogP of 4.19, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 69075298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).