methyl 3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate

C29H26FN3O5 — CID 147402819

About methyl 3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate

methyl 3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate (PubChem CID 147402819) has the molecular formula C29H26FN3O5 and a molecular weight of 515.54 g/mol. Its IUPAC name is methyl 3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate
• PubChem CID: 147402819
• Molecular Formula: C29H26FN3O5
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.19
• IUPAC Name: methyl 3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate
• SMILES: COC(=O)CCNC(=O)c1c[nH]c(-c2cc(Oc3cc(C(=O)Cc4cccc(C)c4)ccc3F)ccn2)c1
• InChI: InChI=1S/C29H26FN3O5/c1-18-4-3-5-19(12-18)13-26(34)20-6-7-23(30)27(15-20)38-22-8-10-31-25(16-22)24-14-21(17-33-24)29(36)32-11-9-28(35)37-2/h3-8,10,12,14-17,33H,9,11,13H2,1-2H3,(H,32,36)
• InChIKey: DPCBLHWGXQAHQJ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 110.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate?

The IUPAC name of methyl 3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate (CID 147402819) is methyl 3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate.

What is the SMILES notation for methyl 3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate?

The canonical SMILES for methyl 3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1c[nH]c(-c2cc(Oc3cc(C(=O)Cc4cccc(C)c4)ccc3F)ccn2)c1.

What is the InChIKey of methyl 3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate?

The InChIKey is DPCBLHWGXQAHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O5/c1-18-4-3-5-19(12-18)13-26(34)20-6-7-23(30)27(15-20)38-22-8-10-31-25(16-22)24-14-21(17-33-24)29(36)32-11-9-28(35)37-2/h3-8,10,12,14-17,33H,9,11,13H2,1-2H3,(H,32,36).

What are the key properties of methyl 3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate?

methyl 3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate has a molecular weight of 515.54 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate is sourced from PubChem (CID 147402819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).