N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C21H26FN3O3 — CID 91668967

About N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668967) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• PubChem CID: 91668967
• Molecular Formula: C21H26FN3O3
• Molecular Weight: 387.46 g/mol
• Exact Mass: 387.20
• IUPAC Name: N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• SMILES: CCOc1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c1F
• InChI: InChI=1S/C21H26FN3O3/c1-4-27-21-20(22)19(9-11-23-21)25-12-10-18(13-25)28-17-7-5-16(6-8-17)14(2)24-15(3)26/h5-9,11,14,18H,4,10,12-13H2,1-3H3,(H,24,26)/t14-,18+/m0/s1
• InChIKey: ULPAFWCRABOUIG-KBXCAEBGSA-N
• XLogP: 3.47
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.46
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The IUPAC name of N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668967) is N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CCOc1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c1F.

What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The InChIKey is ULPAFWCRABOUIG-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-4-27-21-20(22)19(9-11-23-21)25-12-10-18(13-25)28-17-7-5-16(6-8-17)14(2)24-15(3)26/h5-9,11,14,18H,4,10,12-13H2,1-3H3,(H,24,26)/t14-,18+/m0/s1.

What are the key properties of N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 387.46 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).