N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(1-pyridin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide

C32H33N5O3S — CID 178032287

About N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(1-pyridin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide

N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(1-pyridin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide (PubChem CID 178032287) has the molecular formula C32H33N5O3S and a molecular weight of 567.72 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(1-pyridin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(1-pyridin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide
• PubChem CID: 178032287
• Molecular Formula: C32H33N5O3S
• Molecular Weight: 567.72 g/mol
• Exact Mass: 567.23
• IUPAC Name: N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(1-pyridin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide
• SMILES: Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)ccc1Oc1ccnc2ccc(S(=O)C(C)c3cccnc3)cc12
• InChI: InChI=1S/C32H33N5O3S/c1-21-15-23(16-31(38)36-25-19-35-37(20-25)32(3,4)5)8-11-29(21)40-30-12-14-34-28-10-9-26(17-27(28)30)41(39)22(2)24-7-6-13-33-18-24/h6-15,17-20,22H,16H2,1-5H3,(H,36,38)
• InChIKey: CGSYFNJNNXXEDY-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.72
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(1-pyridin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide?

The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(1-pyridin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide (CID 178032287) is N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(1-pyridin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide.

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

The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(1-pyridin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide is Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)ccc1Oc1ccnc2ccc(S(=O)C(C)c3cccnc3)cc12.

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

The InChIKey is CGSYFNJNNXXEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3S/c1-21-15-23(16-31(38)36-25-19-35-37(20-25)32(3,4)5)8-11-29(21)40-30-12-14-34-28-10-9-26(17-27(28)30)41(39)22(2)24-7-6-13-33-18-24/h6-15,17-20,22H,16H2,1-5H3,(H,36,38).

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

N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(1-pyridin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide has a molecular weight of 567.72 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(1-pyridin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide is sourced from PubChem (CID 178032287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).