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

C31H31N5O3S — CID 178032460

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

N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[(R)-pyridin-2-ylmethylsulfinyl]quinolin-4-yl]oxyphenyl]acetamide (PubChem CID 178032460) has the molecular formula C31H31N5O3S and a molecular weight of 553.69 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[(R)-pyridin-2-ylmethylsulfinyl]quinolin-4-yl]oxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[(R)-pyridin-2-ylmethylsulfinyl]quinolin-4-yl]oxyphenyl]acetamide
• PubChem CID: 178032460
• Molecular Formula: C31H31N5O3S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.21
• IUPAC Name: N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[(R)-pyridin-2-ylmethylsulfinyl]quinolin-4-yl]oxyphenyl]acetamide
• SMILES: Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)ccc1Oc1ccnc2ccc([S@](=O)Cc3ccccn3)cc12
• InChI: InChI=1S/C31H31N5O3S/c1-21-15-22(16-30(37)35-24-18-34-36(19-24)31(2,3)4)8-11-28(21)39-29-12-14-33-27-10-9-25(17-26(27)29)40(38)20-23-7-5-6-13-32-23/h5-15,17-19H,16,20H2,1-4H3,(H,35,37)/t40-/m1/s1
• InChIKey: HIKNFIKPAFYPKH-RRHRGVEJSA-N
• XLogP: 6.17
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	6.17
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-[(R)-pyridin-2-ylmethylsulfinyl]quinolin-4-yl]oxyphenyl]acetamide?

The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[(R)-pyridin-2-ylmethylsulfinyl]quinolin-4-yl]oxyphenyl]acetamide (CID 178032460) is N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[(R)-pyridin-2-ylmethylsulfinyl]quinolin-4-yl]oxyphenyl]acetamide.

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

The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[(R)-pyridin-2-ylmethylsulfinyl]quinolin-4-yl]oxyphenyl]acetamide is Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)ccc1Oc1ccnc2ccc([S@](=O)Cc3ccccn3)cc12.

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

The InChIKey is HIKNFIKPAFYPKH-RRHRGVEJSA-N. The full InChI is InChI=1S/C31H31N5O3S/c1-21-15-22(16-30(37)35-24-18-34-36(19-24)31(2,3)4)8-11-28(21)39-29-12-14-33-27-10-9-25(17-26(27)29)40(38)20-23-7-5-6-13-32-23/h5-15,17-19H,16,20H2,1-4H3,(H,35,37)/t40-/m1/s1.

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

N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[(R)-pyridin-2-ylmethylsulfinyl]quinolin-4-yl]oxyphenyl]acetamide has a molecular weight of 553.69 g/mol, XLogP of 6.17, 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-[(R)-pyridin-2-ylmethylsulfinyl]quinolin-4-yl]oxyphenyl]acetamide is sourced from PubChem (CID 178032460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).