[1-[3-[4-[2-fluoro-4-[(1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]piperidin-4-yl] 2-aminoacetate

C36H37FN6O7 — CID 46937653

About [1-[3-[4-[2-fluoro-4-[(1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]piperidin-4-yl] 2-aminoacetate

[1-[3-[4-[2-fluoro-4-[(1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]piperidin-4-yl] 2-aminoacetate (PubChem CID 46937653) has the molecular formula C36H37FN6O7 and a molecular weight of 684.73 g/mol. Its IUPAC name is [1-[3-[4-[2-fluoro-4-[(1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]piperidin-4-yl] 2-aminoacetate.

Molecular Properties

• Compound Name: [1-[3-[4-[2-fluoro-4-[(1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]piperidin-4-yl] 2-aminoacetate
• PubChem CID: 46937653
• Molecular Formula: C36H37FN6O7
• Molecular Weight: 684.73 g/mol
• Exact Mass: 684.27
• IUPAC Name: [1-[3-[4-[2-fluoro-4-[(1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]piperidin-4-yl] 2-aminoacetate
• SMILES: Cn1cc(C(=O)Nc2ccc(Oc3ccnc4cc(OCC(O)CN5CCC(OC(=O)CN)CC5)ccc34)c(F)c2)c(=O)n1-c1ccccc1
• InChI: InChI=1S/C36H37FN6O7/c1-41-21-29(36(47)43(41)24-5-3-2-4-6-24)35(46)40-23-7-10-33(30(37)17-23)50-32-11-14-39-31-18-27(8-9-28(31)32)48-22-25(44)20-42-15-12-26(13-16-42)49-34(45)19-38/h2-11,14,17-18,21,25-26,44H,12-13,15-16,19-20,22,38H2,1H3,(H,40,46)
• InChIKey: GNEDVMDGFQJQNI-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 163.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.73
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-[2-fluoro-4-[(1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]piperidin-4-yl] 2-aminoacetate?

The IUPAC name of [1-[3-[4-[2-fluoro-4-[(1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]piperidin-4-yl] 2-aminoacetate (CID 46937653) is [1-[3-[4-[2-fluoro-4-[(1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]piperidin-4-yl] 2-aminoacetate.

What is the SMILES notation for [1-[3-[4-[2-fluoro-4-[(1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]piperidin-4-yl] 2-aminoacetate?

The canonical SMILES for [1-[3-[4-[2-fluoro-4-[(1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]piperidin-4-yl] 2-aminoacetate is Cn1cc(C(=O)Nc2ccc(Oc3ccnc4cc(OCC(O)CN5CCC(OC(=O)CN)CC5)ccc34)c(F)c2)c(=O)n1-c1ccccc1.

What is the InChIKey of [1-[3-[4-[2-fluoro-4-[(1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]piperidin-4-yl] 2-aminoacetate?

The InChIKey is GNEDVMDGFQJQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN6O7/c1-41-21-29(36(47)43(41)24-5-3-2-4-6-24)35(46)40-23-7-10-33(30(37)17-23)50-32-11-14-39-31-18-27(8-9-28(31)32)48-22-25(44)20-42-15-12-26(13-16-42)49-34(45)19-38/h2-11,14,17-18,21,25-26,44H,12-13,15-16,19-20,22,38H2,1H3,(H,40,46).

What are the key properties of [1-[3-[4-[2-fluoro-4-[(1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]piperidin-4-yl] 2-aminoacetate?

[1-[3-[4-[2-fluoro-4-[(1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]piperidin-4-yl] 2-aminoacetate has a molecular weight of 684.73 g/mol, XLogP of 3.61, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[4-[2-fluoro-4-[(1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]piperidin-4-yl] 2-aminoacetate is sourced from PubChem (CID 46937653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).