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

C22H25F3N4O2 — CID 91668676

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

N-[(1S)-1-[4-[(3R)-1-[2-(3,3-difluoroazetidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668676) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[2-(3,3-difluoroazetidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[(3R)-1-[2-(3,3-difluoroazetidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• PubChem CID: 91668676
• Molecular Formula: C22H25F3N4O2
• Molecular Weight: 434.46 g/mol
• Exact Mass: 434.19
• IUPAC Name: N-[(1S)-1-[4-[(3R)-1-[2-(3,3-difluoroazetidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• SMILES: CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CC(F)(F)C4)c3F)C2)cc1
• InChI: InChI=1S/C22H25F3N4O2/c1-14(27-15(2)30)16-3-5-17(6-4-16)31-18-8-10-28(11-18)19-7-9-26-21(20(19)23)29-12-22(24,25)13-29/h3-7,9,14,18H,8,10-13H2,1-2H3,(H,27,30)/t14-,18+/m0/s1
• InChIKey: RYJSEYLPNCNULN-KBXCAEBGSA-N
• XLogP: 3.53
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.46
LogP ≤ 5	3.53
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-(3,3-difluoroazetidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-(3,3-difluoroazetidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668676) is N-[(1S)-1-[4-[(3R)-1-[2-(3,3-difluoroazetidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

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

The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[2-(3,3-difluoroazetidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CC(F)(F)C4)c3F)C2)cc1.

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

The InChIKey is RYJSEYLPNCNULN-KBXCAEBGSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c1-14(27-15(2)30)16-3-5-17(6-4-16)31-18-8-10-28(11-18)19-7-9-26-21(20(19)23)29-12-22(24,25)13-29/h3-7,9,14,18H,8,10-13H2,1-2H3,(H,27,30)/t14-,18+/m0/s1.

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

N-[(1S)-1-[4-[(3R)-1-[2-(3,3-difluoroazetidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 434.46 g/mol, XLogP of 3.53, 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-[2-(3,3-difluoroazetidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).