N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide

C31H32N6O4S — CID 178032377

About N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide

N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide (PubChem CID 178032377) has the molecular formula C31H32N6O4S and a molecular weight of 584.70 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide
• PubChem CID: 178032377
• Molecular Formula: C31H32N6O4S
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.22
• IUPAC Name: N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide
• SMILES: Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)ccc1Oc1ccnc2ccc(S(=O)(=O)[C@@H](C)c3cnccn3)cc12
• InChI: InChI=1S/C31H32N6O4S/c1-20-14-22(15-30(38)36-23-17-35-37(19-23)31(3,4)5)6-9-28(20)41-29-10-11-33-26-8-7-24(16-25(26)29)42(39,40)21(2)27-18-32-12-13-34-27/h6-14,16-19,21H,15H2,1-5H3,(H,36,38)/t21-/m0/s1
• InChIKey: AWCLGICLCRWEPX-NRFANRHFSA-N
• XLogP: 5.79
• TPSA: 128.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide?

The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide (CID 178032377) is N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide.

What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide?

The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide is Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)ccc1Oc1ccnc2ccc(S(=O)(=O)[C@@H](C)c3cnccn3)cc12.

What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide?

The InChIKey is AWCLGICLCRWEPX-NRFANRHFSA-N. The full InChI is InChI=1S/C31H32N6O4S/c1-20-14-22(15-30(38)36-23-17-35-37(19-23)31(3,4)5)6-9-28(20)41-29-10-11-33-26-8-7-24(16-25(26)29)42(39,40)21(2)27-18-32-12-13-34-27/h6-14,16-19,21H,15H2,1-5H3,(H,36,38)/t21-/m0/s1.

What are the key properties of N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide?

N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide has a molecular weight of 584.70 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide is sourced from PubChem (CID 178032377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).