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

C21H27FN4O2 — CID 91668669

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

N-[(1S)-1-[4-[(3R)-1-[4-(dimethylamino)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668669) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[4-(dimethylamino)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[(3R)-1-[4-(dimethylamino)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• PubChem CID: 91668669
• Molecular Formula: C21H27FN4O2
• Molecular Weight: 386.47 g/mol
• Exact Mass: 386.21
• IUPAC Name: N-[(1S)-1-[4-[(3R)-1-[4-(dimethylamino)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• SMILES: CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nccc(N(C)C)c3F)C2)cc1
• InChI: InChI=1S/C21H27FN4O2/c1-14(24-15(2)27)16-5-7-17(8-6-16)28-18-10-12-26(13-18)21-20(22)19(25(3)4)9-11-23-21/h5-9,11,14,18H,10,12-13H2,1-4H3,(H,24,27)/t14-,18+/m0/s1
• InChIKey: IRBCKWYBGIFFEG-KBXCAEBGSA-N
• XLogP: 3.14
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.47
LogP ≤ 5	3.14
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-[4-(dimethylamino)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[4-(dimethylamino)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668669) is N-[(1S)-1-[4-[(3R)-1-[4-(dimethylamino)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

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

The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[4-(dimethylamino)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nccc(N(C)C)c3F)C2)cc1.

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

The InChIKey is IRBCKWYBGIFFEG-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-14(24-15(2)27)16-5-7-17(8-6-16)28-18-10-12-26(13-18)21-20(22)19(25(3)4)9-11-23-21/h5-9,11,14,18H,10,12-13H2,1-4H3,(H,24,27)/t14-,18+/m0/s1.

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

N-[(1S)-1-[4-[(3R)-1-[4-(dimethylamino)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 386.47 g/mol, XLogP of 3.14, 6 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-[4-(dimethylamino)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).