N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide

C31H31FN6O4S — CID 178032268

About N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide

N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide (PubChem CID 178032268) has the molecular formula C31H31FN6O4S and a molecular weight of 602.69 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-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-fluoro-5-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide
• PubChem CID: 178032268
• Molecular Formula: C31H31FN6O4S
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.21
• IUPAC Name: N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide
• SMILES: Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)cc(F)c1Oc1ccnc2ccc(S(=O)(=O)[C@@H](C)c3cnccn3)cc12
• InChI: InChI=1S/C31H31FN6O4S/c1-19-12-21(14-29(39)37-22-16-36-38(18-22)31(3,4)5)13-25(32)30(19)42-28-8-9-34-26-7-6-23(15-24(26)28)43(40,41)20(2)27-17-33-10-11-35-27/h6-13,15-18,20H,14H2,1-5H3,(H,37,39)/t20-/m0/s1
• InChIKey: LJQFQBGSRPWRSE-FQEVSTJZSA-N
• XLogP: 5.93
• TPSA: 128.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	5.93
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-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide?

The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide (CID 178032268) is N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-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-fluoro-5-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-fluoro-5-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide is Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)cc(F)c1Oc1ccnc2ccc(S(=O)(=O)[C@@H](C)c3cnccn3)cc12.

What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide?

The InChIKey is LJQFQBGSRPWRSE-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H31FN6O4S/c1-19-12-21(14-29(39)37-22-16-36-38(18-22)31(3,4)5)13-25(32)30(19)42-28-8-9-34-26-7-6-23(15-24(26)28)43(40,41)20(2)27-17-33-10-11-35-27/h6-13,15-18,20H,14H2,1-5H3,(H,37,39)/t20-/m0/s1.

What are the key properties of N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide?

N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide has a molecular weight of 602.69 g/mol, XLogP of 5.93, 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-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide is sourced from PubChem (CID 178032268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).