Methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate

C₃₀H₂₇F₂N₅O₃ — CID 11706577

About Methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate

Methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate (PubChem CID 11706577) has the molecular formula C₃₀H₂₇F₂N₅O₃ and a molecular weight of 543.57 g/mol. Its IUPAC name is methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate.

Molecular Properties

• Compound Name: Methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate
• PubChem CID: 11706577
• Molecular Formula: C₃₀H₂₇F₂N₅O₃
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.21
• IUPAC Name: methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate
• SMILES: COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2ccnc(N3CCN(c4ccncc4)CC3)c2)c(F)c1
• InChI: InChI=1S/C30H27F2N5O3/c1-40-30(39)28-24(3-2-4-25(28)31)20-5-6-22(26(32)17-20)19-35-29(38)21-7-12-34-27(18-21)37-15-13-36(14-16-37)23-8-10-33-11-9-23/h2-12,17-18H,13-16,19H2,1H3,(H,35,38)
• InChIKey: VUJLLAZEVXXNTQ-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate?

The IUPAC name of Methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate (CID 11706577) is methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate.

What is the SMILES notation for Methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate?

The canonical SMILES for Methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate is COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2ccnc(N3CCN(c4ccncc4)CC3)c2)c(F)c1.

What is the InChIKey of Methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate?

The InChIKey is VUJLLAZEVXXNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N5O3/c1-40-30(39)28-24(3-2-4-25(28)31)20-5-6-22(26(32)17-20)19-35-29(38)21-7-12-34-27(18-21)37-15-13-36(14-16-37)23-8-10-33-11-9-23/h2-12,17-18H,13-16,19H2,1H3,(H,35,38).

What are the key properties of Methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate?

Methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate has a molecular weight of 543.57 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 11706577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11706577 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.