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

C28H29FN6O3 — CID 69009835

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

2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid (PubChem CID 69009835) has the molecular formula C28H29FN6O3 and a molecular weight of 516.58 g/mol. Its IUPAC name is 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid
• PubChem CID: 69009835
• Molecular Formula: C28H29FN6O3
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.23
• IUPAC Name: 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid
• SMILES: CCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(-n2cc(CNc3cc(C)ccn3)nn2)cc1)C(=O)O
• InChI: InChI=1S/C28H29FN6O3/c1-4-20-14-21(29)12-18(3)26(20)27(36)32-24(28(37)38)13-19-5-7-23(8-6-19)35-16-22(33-34-35)15-31-25-11-17(2)9-10-30-25/h5-12,14,16,24H,4,13,15H2,1-3H3,(H,30,31)(H,32,36)(H,37,38)
• InChIKey: CHSBPSJLCYDHSH-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 122.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	4.02
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-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid?

The IUPAC name of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid (CID 69009835) is 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid.

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

The canonical SMILES for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid is CCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(-n2cc(CNc3cc(C)ccn3)nn2)cc1)C(=O)O.

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

The InChIKey is CHSBPSJLCYDHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O3/c1-4-20-14-21(29)12-18(3)26(20)27(36)32-24(28(37)38)13-19-5-7-23(8-6-19)35-16-22(33-34-35)15-31-25-11-17(2)9-10-30-25/h5-12,14,16,24H,4,13,15H2,1-3H3,(H,30,31)(H,32,36)(H,37,38).

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

2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid has a molecular weight of 516.58 g/mol, XLogP of 4.02, 10 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-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 69009835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).