N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(3-fluoropiperidin-4-yl)sulfonylquinolin-4-yl]oxy-3-methylphenyl]acetamide

C30H34FN5O4S — CID 178032366

About N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(3-fluoropiperidin-4-yl)sulfonylquinolin-4-yl]oxy-3-methylphenyl]acetamide

N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(3-fluoropiperidin-4-yl)sulfonylquinolin-4-yl]oxy-3-methylphenyl]acetamide (PubChem CID 178032366) has the molecular formula C30H34FN5O4S and a molecular weight of 579.70 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(3-fluoropiperidin-4-yl)sulfonylquinolin-4-yl]oxy-3-methylphenyl]acetamide.

Molecular Properties

• Compound Name: N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(3-fluoropiperidin-4-yl)sulfonylquinolin-4-yl]oxy-3-methylphenyl]acetamide
• PubChem CID: 178032366
• Molecular Formula: C30H34FN5O4S
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.23
• IUPAC Name: N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(3-fluoropiperidin-4-yl)sulfonylquinolin-4-yl]oxy-3-methylphenyl]acetamide
• SMILES: Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)ccc1Oc1ccnc2ccc(S(=O)(=O)C3CCNCC3F)cc12
• InChI: InChI=1S/C30H34FN5O4S/c1-19-13-20(14-29(37)35-21-16-34-36(18-21)30(2,3)4)5-8-26(19)40-27-9-12-33-25-7-6-22(15-23(25)27)41(38,39)28-10-11-32-17-24(28)31/h5-9,12-13,15-16,18,24,28,32H,10-11,14,17H2,1-4H3,(H,35,37)
• InChIKey: FCCYBCJUYXZHJR-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(3-fluoropiperidin-4-yl)sulfonylquinolin-4-yl]oxy-3-methylphenyl]acetamide?

The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(3-fluoropiperidin-4-yl)sulfonylquinolin-4-yl]oxy-3-methylphenyl]acetamide (CID 178032366) is N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(3-fluoropiperidin-4-yl)sulfonylquinolin-4-yl]oxy-3-methylphenyl]acetamide.

What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(3-fluoropiperidin-4-yl)sulfonylquinolin-4-yl]oxy-3-methylphenyl]acetamide?

The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(3-fluoropiperidin-4-yl)sulfonylquinolin-4-yl]oxy-3-methylphenyl]acetamide is Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)ccc1Oc1ccnc2ccc(S(=O)(=O)C3CCNCC3F)cc12.

What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(3-fluoropiperidin-4-yl)sulfonylquinolin-4-yl]oxy-3-methylphenyl]acetamide?

The InChIKey is FCCYBCJUYXZHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O4S/c1-19-13-20(14-29(37)35-21-16-34-36(18-21)30(2,3)4)5-8-26(19)40-27-9-12-33-25-7-6-22(15-23(25)27)41(38,39)28-10-11-32-17-24(28)31/h5-9,12-13,15-16,18,24,28,32H,10-11,14,17H2,1-4H3,(H,35,37).

What are the key properties of N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(3-fluoropiperidin-4-yl)sulfonylquinolin-4-yl]oxy-3-methylphenyl]acetamide?

N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(3-fluoropiperidin-4-yl)sulfonylquinolin-4-yl]oxy-3-methylphenyl]acetamide has a molecular weight of 579.70 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(3-fluoropiperidin-4-yl)sulfonylquinolin-4-yl]oxy-3-methylphenyl]acetamide is sourced from PubChem (CID 178032366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).