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

C28H30FN5O4S — CID 178032343

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

N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(cyclopropylsulfonylamino)quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide (PubChem CID 178032343) has the molecular formula C28H30FN5O4S and a molecular weight of 551.64 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(cyclopropylsulfonylamino)quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide.

Molecular Properties

• Compound Name: N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(cyclopropylsulfonylamino)quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide
• PubChem CID: 178032343
• Molecular Formula: C28H30FN5O4S
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.20
• IUPAC Name: N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(cyclopropylsulfonylamino)quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide
• SMILES: Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)cc(F)c1Oc1ccnc2ccc(NS(=O)(=O)C3CC3)cc12
• InChI: InChI=1S/C28H30FN5O4S/c1-17-11-18(13-26(35)32-20-15-31-34(16-20)28(2,3)4)12-23(29)27(17)38-25-9-10-30-24-8-5-19(14-22(24)25)33-39(36,37)21-6-7-21/h5,8-12,14-16,21,33H,6-7,13H2,1-4H3,(H,32,35)
• InChIKey: GURZOIRHVBCTAA-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(cyclopropylsulfonylamino)quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide (CID 178032343) is N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(cyclopropylsulfonylamino)quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide.

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

The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(cyclopropylsulfonylamino)quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide is Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)cc(F)c1Oc1ccnc2ccc(NS(=O)(=O)C3CC3)cc12.

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

The InChIKey is GURZOIRHVBCTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4S/c1-17-11-18(13-26(35)32-20-15-31-34(16-20)28(2,3)4)12-23(29)27(17)38-25-9-10-30-24-8-5-19(14-22(24)25)33-39(36,37)21-6-7-21/h5,8-12,14-16,21,33H,6-7,13H2,1-4H3,(H,32,35).

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

N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(cyclopropylsulfonylamino)quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide has a molecular weight of 551.64 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(cyclopropylsulfonylamino)quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide is sourced from PubChem (CID 178032343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).