2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]imidazol-1-yl]phenyl]propanoic acid

C28H30FN5O3 — CID 69008455

About 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]imidazol-1-yl]phenyl]propanoic acid

2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]imidazol-1-yl]phenyl]propanoic acid (PubChem CID 69008455) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]imidazol-1-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]imidazol-1-yl]phenyl]propanoic acid
• PubChem CID: 69008455
• Molecular Formula: C28H30FN5O3
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.23
• IUPAC Name: 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]imidazol-1-yl]phenyl]propanoic acid
• SMILES: CCc1cc(F)cc(C)c1NC(Cc1ccc(-n2cnc(CNc3cc(OC)ccn3)c2)cc1)C(=O)O
• InChI: InChI=1S/C28H30FN5O3/c1-4-20-13-21(29)11-18(2)27(20)33-25(28(35)36)12-19-5-7-23(8-6-19)34-16-22(32-17-34)15-31-26-14-24(37-3)9-10-30-26/h5-11,13-14,16-17,25,33H,4,12,15H2,1-3H3,(H,30,31)(H,35,36)
• InChIKey: OJSWXJGUMLYEJO-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 101.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]imidazol-1-yl]phenyl]propanoic acid (CID 69008455) is 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]imidazol-1-yl]phenyl]propanoic acid.

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

The canonical SMILES for 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]imidazol-1-yl]phenyl]propanoic acid is CCc1cc(F)cc(C)c1NC(Cc1ccc(-n2cnc(CNc3cc(OC)ccn3)c2)cc1)C(=O)O.

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

The InChIKey is OJSWXJGUMLYEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-4-20-13-21(29)11-18(2)27(20)33-25(28(35)36)12-19-5-7-23(8-6-19)34-16-22(32-17-34)15-31-26-14-24(37-3)9-10-30-26/h5-11,13-14,16-17,25,33H,4,12,15H2,1-3H3,(H,30,31)(H,35,36).

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

2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]imidazol-1-yl]phenyl]propanoic acid has a molecular weight of 503.58 g/mol, XLogP of 5.01, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]imidazol-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 69008455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).