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

C22H28FN3O4 — CID 91668956

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

N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(2-hydroxypropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668956) has the molecular formula C22H28FN3O4 and a molecular weight of 417.48 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(2-hydroxypropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(2-hydroxypropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• PubChem CID: 91668956
• Molecular Formula: C22H28FN3O4
• Molecular Weight: 417.48 g/mol
• Exact Mass: 417.21
• IUPAC Name: N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(2-hydroxypropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• SMILES: CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(C)O)c3F)C2)cc1
• InChI: InChI=1S/C22H28FN3O4/c1-14(27)13-29-22-21(23)20(8-10-24-22)26-11-9-19(12-26)30-18-6-4-17(5-7-18)15(2)25-16(3)28/h4-8,10,14-15,19,27H,9,11-13H2,1-3H3,(H,25,28)/t14?,15-,19+/m0/s1
• InChIKey: KVFZBDCJGFCNCY-DZNRSUDRSA-N
• XLogP: 2.84
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.48
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(2-hydroxypropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668956) is N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(2-hydroxypropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

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

The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(2-hydroxypropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(C)O)c3F)C2)cc1.

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

The InChIKey is KVFZBDCJGFCNCY-DZNRSUDRSA-N. The full InChI is InChI=1S/C22H28FN3O4/c1-14(27)13-29-22-21(23)20(8-10-24-22)26-11-9-19(12-26)30-18-6-4-17(5-7-18)15(2)25-16(3)28/h4-8,10,14-15,19,27H,9,11-13H2,1-3H3,(H,25,28)/t14?,15-,19+/m0/s1.

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

N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(2-hydroxypropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 417.48 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(2-hydroxypropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).