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

C30H29FN6O4S — CID 178032309

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

N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(pyrimidin-2-ylmethylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide (PubChem CID 178032309) has the molecular formula C30H29FN6O4S and a molecular weight of 588.67 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(pyrimidin-2-ylmethylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(pyrimidin-2-ylmethylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide
• PubChem CID: 178032309
• Molecular Formula: C30H29FN6O4S
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.20
• IUPAC Name: N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(pyrimidin-2-ylmethylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide
• SMILES: Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)cc(F)c1Oc1ccnc2ccc(S(=O)(=O)Cc3ncccn3)cc12
• InChI: InChI=1S/C30H29FN6O4S/c1-19-12-20(14-28(38)36-21-16-35-37(17-21)30(2,3)4)13-24(31)29(19)41-26-8-11-32-25-7-6-22(15-23(25)26)42(39,40)18-27-33-9-5-10-34-27/h5-13,15-17H,14,18H2,1-4H3,(H,36,38)
• InChIKey: NOGRLVZSLZDYRO-UHFFFAOYSA-N
• XLogP: 5.37
• 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	588.67
LogP ≤ 5	5.37
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-fluoro-5-methyl-4-[6-(pyrimidin-2-ylmethylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide?

The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(pyrimidin-2-ylmethylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide (CID 178032309) is N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(pyrimidin-2-ylmethylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide.

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

The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(pyrimidin-2-ylmethylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide is Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)cc(F)c1Oc1ccnc2ccc(S(=O)(=O)Cc3ncccn3)cc12.

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

The InChIKey is NOGRLVZSLZDYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O4S/c1-19-12-20(14-28(38)36-21-16-35-37(17-21)30(2,3)4)13-24(31)29(19)41-26-8-11-32-25-7-6-22(15-23(25)26)42(39,40)18-27-33-9-5-10-34-27/h5-13,15-17H,14,18H2,1-4H3,(H,36,38).

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

N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(pyrimidin-2-ylmethylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide has a molecular weight of 588.67 g/mol, XLogP of 5.37, 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-fluoro-5-methyl-4-[6-(pyrimidin-2-ylmethylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide is sourced from PubChem (CID 178032309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).