N-[1-[4-[1-[2-[(2S)-1-cyclopentylpropan-2-yl]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide

C26H33FN4O2 — CID 163803768

About N-[1-[4-[1-[2-[(2S)-1-cyclopentylpropan-2-yl]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide

N-[1-[4-[1-[2-[(2S)-1-cyclopentylpropan-2-yl]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide (PubChem CID 163803768) has the molecular formula C26H33FN4O2 and a molecular weight of 452.57 g/mol. Its IUPAC name is N-[1-[4-[1-[2-[(2S)-1-cyclopentylpropan-2-yl]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[4-[1-[2-[(2S)-1-cyclopentylpropan-2-yl]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide
• PubChem CID: 163803768
• Molecular Formula: C26H33FN4O2
• Molecular Weight: 452.57 g/mol
• Exact Mass: 452.26
• IUPAC Name: N-[1-[4-[1-[2-[(2S)-1-cyclopentylpropan-2-yl]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide
• SMILES: C=C(NC(C)=O)c1ccc(OC2CCN(c3nc([C@@H](C)CC4CCCC4)ncc3F)C2)cc1
• InChI: InChI=1S/C26H33FN4O2/c1-17(14-20-6-4-5-7-20)25-28-15-24(27)26(30-25)31-13-12-23(16-31)33-22-10-8-21(9-11-22)18(2)29-19(3)32/h8-11,15,17,20,23H,2,4-7,12-14,16H2,1,3H3,(H,29,32)/t17-,23?/m0/s1
• InChIKey: NHFQDUICQYXDNS-NVHKAFQKSA-N
• XLogP: 5.06
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.57
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-[2-[(2S)-1-cyclopentylpropan-2-yl]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide?

The IUPAC name of N-[1-[4-[1-[2-[(2S)-1-cyclopentylpropan-2-yl]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide (CID 163803768) is N-[1-[4-[1-[2-[(2S)-1-cyclopentylpropan-2-yl]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide.

What is the SMILES notation for N-[1-[4-[1-[2-[(2S)-1-cyclopentylpropan-2-yl]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide?

The canonical SMILES for N-[1-[4-[1-[2-[(2S)-1-cyclopentylpropan-2-yl]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide is C=C(NC(C)=O)c1ccc(OC2CCN(c3nc([C@@H](C)CC4CCCC4)ncc3F)C2)cc1.

What is the InChIKey of N-[1-[4-[1-[2-[(2S)-1-cyclopentylpropan-2-yl]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide?

The InChIKey is NHFQDUICQYXDNS-NVHKAFQKSA-N. The full InChI is InChI=1S/C26H33FN4O2/c1-17(14-20-6-4-5-7-20)25-28-15-24(27)26(30-25)31-13-12-23(16-31)33-22-10-8-21(9-11-22)18(2)29-19(3)32/h8-11,15,17,20,23H,2,4-7,12-14,16H2,1,3H3,(H,29,32)/t17-,23?/m0/s1.

What are the key properties of N-[1-[4-[1-[2-[(2S)-1-cyclopentylpropan-2-yl]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide?

N-[1-[4-[1-[2-[(2S)-1-cyclopentylpropan-2-yl]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide has a molecular weight of 452.57 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[1-[2-[(2S)-1-cyclopentylpropan-2-yl]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide is sourced from PubChem (CID 163803768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).