2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid

C29H31FN4O2 — CID 69008386

About 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid

2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid (PubChem CID 69008386) has the molecular formula C29H31FN4O2 and a molecular weight of 486.59 g/mol. Its IUPAC name is 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid
• PubChem CID: 69008386
• Molecular Formula: C29H31FN4O2
• Molecular Weight: 486.59 g/mol
• Exact Mass: 486.24
• IUPAC Name: 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid
• SMILES: CCc1cc(F)cc(C)c1NC(Cc1ccc(-c2ccc(CNc3cc(C)ccn3)[nH]2)cc1)C(=O)O
• InChI: InChI=1S/C29H31FN4O2/c1-4-21-16-23(30)14-19(3)28(21)34-26(29(35)36)15-20-5-7-22(8-6-20)25-10-9-24(33-25)17-32-27-13-18(2)11-12-31-27/h5-14,16,26,33-34H,4,15,17H2,1-3H3,(H,31,32)(H,35,36)
• InChIKey: LJHDRPGISHNDLO-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 90.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.59
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid?

The IUPAC name of 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid (CID 69008386) is 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid.

What is the SMILES notation for 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid?

The canonical SMILES for 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid is CCc1cc(F)cc(C)c1NC(Cc1ccc(-c2ccc(CNc3cc(C)ccn3)[nH]2)cc1)C(=O)O.

What is the InChIKey of 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid?

The InChIKey is LJHDRPGISHNDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O2/c1-4-21-16-23(30)14-19(3)28(21)34-26(29(35)36)15-20-5-7-22(8-6-20)25-10-9-24(33-25)17-32-27-13-18(2)11-12-31-27/h5-14,16,26,33-34H,4,15,17H2,1-3H3,(H,31,32)(H,35,36).

What are the key properties of 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid?

2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid has a molecular weight of 486.59 g/mol, XLogP of 6.11, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 69008386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).