3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-[(3,4-difluorophenyl)methyl]amino]propanoic acid

C20H22F2N2O4 — CID 119208068

About 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-[(3,4-difluorophenyl)methyl]amino]propanoic acid

3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-[(3,4-difluorophenyl)methyl]amino]propanoic acid (PubChem CID 119208068) has the molecular formula C20H22F2N2O4 and a molecular weight of 392.40 g/mol. Its IUPAC name is 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-[(3,4-difluorophenyl)methyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-[(3,4-difluorophenyl)methyl]amino]propanoic acid
• PubChem CID: 119208068
• Molecular Formula: C20H22F2N2O4
• Molecular Weight: 392.40 g/mol
• Exact Mass: 392.15
• IUPAC Name: 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-[(3,4-difluorophenyl)methyl]amino]propanoic acid
• SMILES: CCc1c(C(=O)N(CCC(=O)O)Cc2ccc(F)c(F)c2)[nH]c(C)c1C(C)=O
• InChI: InChI=1S/C20H22F2N2O4/c1-4-14-18(12(3)25)11(2)23-19(14)20(28)24(8-7-17(26)27)10-13-5-6-15(21)16(22)9-13/h5-6,9,23H,4,7-8,10H2,1-3H3,(H,26,27)
• InChIKey: ZCRFECTVVNLRQY-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 90.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.40
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-[(3,4-difluorophenyl)methyl]amino]propanoic acid?

The IUPAC name of 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-[(3,4-difluorophenyl)methyl]amino]propanoic acid (CID 119208068) is 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-[(3,4-difluorophenyl)methyl]amino]propanoic acid.

What is the SMILES notation for 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-[(3,4-difluorophenyl)methyl]amino]propanoic acid?

The canonical SMILES for 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-[(3,4-difluorophenyl)methyl]amino]propanoic acid is CCc1c(C(=O)N(CCC(=O)O)Cc2ccc(F)c(F)c2)[nH]c(C)c1C(C)=O.

What is the InChIKey of 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-[(3,4-difluorophenyl)methyl]amino]propanoic acid?

The InChIKey is ZCRFECTVVNLRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O4/c1-4-14-18(12(3)25)11(2)23-19(14)20(28)24(8-7-17(26)27)10-13-5-6-15(21)16(22)9-13/h5-6,9,23H,4,7-8,10H2,1-3H3,(H,26,27).

What are the key properties of 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-[(3,4-difluorophenyl)methyl]amino]propanoic acid?

3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-[(3,4-difluorophenyl)methyl]amino]propanoic acid has a molecular weight of 392.40 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-[(3,4-difluorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 119208068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).