N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-4-[6-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]sulfinyl]quinolin-4-yl]oxy-5-methylphenyl]acetamide

C33H34FN5O4S — CID 178032164

About N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-4-[6-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]sulfinyl]quinolin-4-yl]oxy-5-methylphenyl]acetamide

N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-4-[6-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]sulfinyl]quinolin-4-yl]oxy-5-methylphenyl]acetamide (PubChem CID 178032164) has the molecular formula C33H34FN5O4S and a molecular weight of 615.73 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-4-[6-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]sulfinyl]quinolin-4-yl]oxy-5-methylphenyl]acetamide.

Molecular Properties

• Compound Name: N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-4-[6-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]sulfinyl]quinolin-4-yl]oxy-5-methylphenyl]acetamide
• PubChem CID: 178032164
• Molecular Formula: C33H34FN5O4S
• Molecular Weight: 615.73 g/mol
• Exact Mass: 615.23
• IUPAC Name: N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-4-[6-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]sulfinyl]quinolin-4-yl]oxy-5-methylphenyl]acetamide
• SMILES: Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)cc(F)c1Oc1ccnc2ccc(S(=O)c3cccc(C(C)(C)O)n3)cc12
• InChI: InChI=1S/C33H34FN5O4S/c1-20-14-21(16-29(40)37-22-18-36-39(19-22)32(2,3)4)15-25(34)31(20)43-27-12-13-35-26-11-10-23(17-24(26)27)44(42)30-9-7-8-28(38-30)33(5,6)41/h7-15,17-19,41H,16H2,1-6H3,(H,37,40)
• InChIKey: OFEWBDAVDPEEKM-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 119.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.73
LogP ≤ 5	6.40
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-[3-fluoro-4-[6-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]sulfinyl]quinolin-4-yl]oxy-5-methylphenyl]acetamide?

The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-4-[6-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]sulfinyl]quinolin-4-yl]oxy-5-methylphenyl]acetamide (CID 178032164) is N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-4-[6-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]sulfinyl]quinolin-4-yl]oxy-5-methylphenyl]acetamide.

What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-4-[6-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]sulfinyl]quinolin-4-yl]oxy-5-methylphenyl]acetamide?

The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-4-[6-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]sulfinyl]quinolin-4-yl]oxy-5-methylphenyl]acetamide is Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)cc(F)c1Oc1ccnc2ccc(S(=O)c3cccc(C(C)(C)O)n3)cc12.

What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-4-[6-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]sulfinyl]quinolin-4-yl]oxy-5-methylphenyl]acetamide?

The InChIKey is OFEWBDAVDPEEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O4S/c1-20-14-21(16-29(40)37-22-18-36-39(19-22)32(2,3)4)15-25(34)31(20)43-27-12-13-35-26-11-10-23(17-24(26)27)44(42)30-9-7-8-28(38-30)33(5,6)41/h7-15,17-19,41H,16H2,1-6H3,(H,37,40).

What are the key properties of N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-4-[6-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]sulfinyl]quinolin-4-yl]oxy-5-methylphenyl]acetamide?

N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-4-[6-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]sulfinyl]quinolin-4-yl]oxy-5-methylphenyl]acetamide has a molecular weight of 615.73 g/mol, XLogP of 6.40, 8 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-[3-fluoro-4-[6-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]sulfinyl]quinolin-4-yl]oxy-5-methylphenyl]acetamide is sourced from PubChem (CID 178032164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).