N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(1-pyridazin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide

C31H31FN6O3S — CID 178032284

About N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(1-pyridazin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide

N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(1-pyridazin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide (PubChem CID 178032284) has the molecular formula C31H31FN6O3S and a molecular weight of 586.69 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(1-pyridazin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(1-pyridazin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide
• PubChem CID: 178032284
• Molecular Formula: C31H31FN6O3S
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.22
• IUPAC Name: N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(1-pyridazin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide
• SMILES: Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)cc(F)c1Oc1ccnc2ccc(S(=O)C(C)c3cccnn3)cc12
• InChI: InChI=1S/C31H31FN6O3S/c1-19-13-21(15-29(39)36-22-17-35-38(18-22)31(3,4)5)14-25(32)30(19)41-28-10-12-33-27-9-8-23(16-24(27)28)42(40)20(2)26-7-6-11-34-37-26/h6-14,16-18,20H,15H2,1-5H3,(H,36,39)
• InChIKey: ZLUWAYOLTCVDHK-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 111.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(1-pyridazin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide?

The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(1-pyridazin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide (CID 178032284) is N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(1-pyridazin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide.

What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(1-pyridazin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide?

The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(1-pyridazin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide is Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)cc(F)c1Oc1ccnc2ccc(S(=O)C(C)c3cccnn3)cc12.

What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(1-pyridazin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide?

The InChIKey is ZLUWAYOLTCVDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O3S/c1-19-13-21(15-29(39)36-22-17-35-38(18-22)31(3,4)5)14-25(32)30(19)41-28-10-12-33-27-9-8-23(16-24(27)28)42(40)20(2)26-7-6-11-34-37-26/h6-14,16-18,20H,15H2,1-5H3,(H,36,39).

What are the key properties of N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(1-pyridazin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide?

N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(1-pyridazin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide has a molecular weight of 586.69 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(1-pyridazin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide is sourced from PubChem (CID 178032284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).