N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[[6-(2-hydroxy-2-methylpropyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-5-methylphenyl]acetamide

C29H35FN4O5S — CID 171646226

About N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[[6-(2-hydroxy-2-methylpropyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-5-methylphenyl]acetamide

N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[[6-(2-hydroxy-2-methylpropyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-5-methylphenyl]acetamide (PubChem CID 171646226) has the molecular formula C29H35FN4O5S and a molecular weight of 570.69 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[[6-(2-hydroxy-2-methylpropyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-5-methylphenyl]acetamide.

Molecular Properties

• Compound Name: N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[[6-(2-hydroxy-2-methylpropyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-5-methylphenyl]acetamide
• PubChem CID: 171646226
• Molecular Formula: C29H35FN4O5S
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.23
• IUPAC Name: N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[[6-(2-hydroxy-2-methylpropyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-5-methylphenyl]acetamide
• SMILES: Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)c(F)cc1OC1=C2C=C(S(=O)(=O)CC(C)(C)O)C=CC2NC=C1
• InChI: InChI=1S/C29H35FN4O5S/c1-18-11-19(12-27(35)33-20-15-32-34(16-20)28(2,3)4)23(30)14-26(18)39-25-9-10-31-24-8-7-21(13-22(24)25)40(37,38)17-29(5,6)36/h7-11,13-16,24,31,36H,12,17H2,1-6H3,(H,33,35)
• InChIKey: PAFPMEKYPZQOTH-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 122.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[[6-(2-hydroxy-2-methylpropyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-5-methylphenyl]acetamide?

The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[[6-(2-hydroxy-2-methylpropyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-5-methylphenyl]acetamide (CID 171646226) is N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[[6-(2-hydroxy-2-methylpropyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-5-methylphenyl]acetamide.

What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[[6-(2-hydroxy-2-methylpropyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-5-methylphenyl]acetamide?

The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[[6-(2-hydroxy-2-methylpropyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-5-methylphenyl]acetamide is Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)c(F)cc1OC1=C2C=C(S(=O)(=O)CC(C)(C)O)C=CC2NC=C1.

What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[[6-(2-hydroxy-2-methylpropyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-5-methylphenyl]acetamide?

The InChIKey is PAFPMEKYPZQOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O5S/c1-18-11-19(12-27(35)33-20-15-32-34(16-20)28(2,3)4)23(30)14-26(18)39-25-9-10-31-24-8-7-21(13-22(24)25)40(37,38)17-29(5,6)36/h7-11,13-16,24,31,36H,12,17H2,1-6H3,(H,33,35).

What are the key properties of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[[6-(2-hydroxy-2-methylpropyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-5-methylphenyl]acetamide?

N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[[6-(2-hydroxy-2-methylpropyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-5-methylphenyl]acetamide has a molecular weight of 570.69 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[[6-(2-hydroxy-2-methylpropyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-5-methylphenyl]acetamide is sourced from PubChem (CID 171646226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).