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

C27H29FN4O3S — CID 178032385

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

N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(R)-ethylsulfinyl]quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide (PubChem CID 178032385) has the molecular formula C27H29FN4O3S and a molecular weight of 508.62 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(R)-ethylsulfinyl]quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide.

Molecular Properties

• Compound Name: N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(R)-ethylsulfinyl]quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide
• PubChem CID: 178032385
• Molecular Formula: C27H29FN4O3S
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.19
• IUPAC Name: N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(R)-ethylsulfinyl]quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide
• SMILES: CC[S@@](=O)c1ccc2nccc(Oc3c(C)cc(CC(=O)Nc4cnn(C(C)(C)C)c4)cc3F)c2c1
• InChI: InChI=1S/C27H29FN4O3S/c1-6-36(34)20-7-8-23-21(14-20)24(9-10-29-23)35-26-17(2)11-18(12-22(26)28)13-25(33)31-19-15-30-32(16-19)27(3,4)5/h7-12,14-16H,6,13H2,1-5H3,(H,31,33)/t36-/m1/s1
• InChIKey: NHMXPZDVMRPBRR-PSXMRANNSA-N
• XLogP: 5.73
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(R)-ethylsulfinyl]quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide?

The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(R)-ethylsulfinyl]quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide (CID 178032385) is N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(R)-ethylsulfinyl]quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide.

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

The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(R)-ethylsulfinyl]quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide is CC[S@@](=O)c1ccc2nccc(Oc3c(C)cc(CC(=O)Nc4cnn(C(C)(C)C)c4)cc3F)c2c1.

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

The InChIKey is NHMXPZDVMRPBRR-PSXMRANNSA-N. The full InChI is InChI=1S/C27H29FN4O3S/c1-6-36(34)20-7-8-23-21(14-20)24(9-10-29-23)35-26-17(2)11-18(12-22(26)28)13-25(33)31-19-15-30-32(16-19)27(3,4)5/h7-12,14-16H,6,13H2,1-5H3,(H,31,33)/t36-/m1/s1.

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

N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(R)-ethylsulfinyl]quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide has a molecular weight of 508.62 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(R)-ethylsulfinyl]quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide is sourced from PubChem (CID 178032385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).