methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate

C29H23F2N3O4 — CID 149474831

About methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate

methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate (PubChem CID 149474831) has the molecular formula C29H23F2N3O4 and a molecular weight of 515.52 g/mol. Its IUPAC name is methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate
• PubChem CID: 149474831
• Molecular Formula: C29H23F2N3O4
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.17
• IUPAC Name: methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate
• SMILES: COC(=O)c1ccc(NC(=O)c2cccc(-c3cc(C(=O)Cc4ccncc4F)ccc3CN)c2)c(F)c1
• InChI: InChI=1S/C29H23F2N3O4/c1-38-29(37)21-7-8-26(24(30)13-21)34-28(36)20-4-2-3-17(11-20)23-12-19(5-6-22(23)15-32)27(35)14-18-9-10-33-16-25(18)31/h2-13,16H,14-15,32H2,1H3,(H,34,36)
• InChIKey: ZCBOUVRDYIGUSU-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 111.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate?

The IUPAC name of methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate (CID 149474831) is methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate.

What is the SMILES notation for methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate?

The canonical SMILES for methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate is COC(=O)c1ccc(NC(=O)c2cccc(-c3cc(C(=O)Cc4ccncc4F)ccc3CN)c2)c(F)c1.

What is the InChIKey of methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate?

The InChIKey is ZCBOUVRDYIGUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N3O4/c1-38-29(37)21-7-8-26(24(30)13-21)34-28(36)20-4-2-3-17(11-20)23-12-19(5-6-22(23)15-32)27(35)14-18-9-10-33-16-25(18)31/h2-13,16H,14-15,32H2,1H3,(H,34,36).

What are the key properties of methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate?

methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate has a molecular weight of 515.52 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate is sourced from PubChem (CID 149474831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).