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

C22H27F3N4O2 — CID 91668679

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

N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668679) has the molecular formula C22H27F3N4O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• PubChem CID: 91668679
• Molecular Formula: C22H27F3N4O2
• Molecular Weight: 436.48 g/mol
• Exact Mass: 436.21
• IUPAC Name: N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• SMILES: CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N(C)CC(F)F)c3F)C2)cc1
• InChI: InChI=1S/C22H27F3N4O2/c1-14(27-15(2)30)16-4-6-17(7-5-16)31-18-9-11-29(12-18)19-8-10-26-22(21(19)25)28(3)13-20(23)24/h4-8,10,14,18,20H,9,11-13H2,1-3H3,(H,27,30)/t14-,18+/m0/s1
• InChIKey: RSSBDFDSRLVJQM-KBXCAEBGSA-N
• XLogP: 3.78
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.48
LogP ≤ 5	3.78
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-[2,2-difluoroethyl(methyl)amino]-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668679) is N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

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

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

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

The InChIKey is RSSBDFDSRLVJQM-KBXCAEBGSA-N. The full InChI is InChI=1S/C22H27F3N4O2/c1-14(27-15(2)30)16-4-6-17(7-5-16)31-18-9-11-29(12-18)19-8-10-26-22(21(19)25)28(3)13-20(23)24/h4-8,10,14,18,20H,9,11-13H2,1-3H3,(H,27,30)/t14-,18+/m0/s1.

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

N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 436.48 g/mol, XLogP of 3.78, 8 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-[2,2-difluoroethyl(methyl)amino]-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).