2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone

C25H25F3N4O3 — CID 159713818

About 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone

2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone (PubChem CID 159713818) has the molecular formula C25H25F3N4O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone
• PubChem CID: 159713818
• Molecular Formula: C25H25F3N4O3
• Molecular Weight: 486.49 g/mol
• Exact Mass: 486.19
• IUPAC Name: 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone
• SMILES: COc1ccc(F)c(-c2nc(C(=O)Cc3cnccc3N3C[C@@H](N)[C@H](O)[C@@H](C)C3)ccc2F)c1F
• InChI: InChI=1S/C25H25F3N4O3/c1-13-11-32(12-17(29)25(13)34)19-7-8-30-10-14(19)9-20(33)18-5-3-16(27)24(31-18)22-15(26)4-6-21(35-2)23(22)28/h3-8,10,13,17,25,34H,9,11-12,29H2,1-2H3/t13-,17+,25+/m0/s1
• InChIKey: MZEDZHVRILWPSZ-GMWDSFAXSA-N
• XLogP: 3.14
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.49
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone?

The IUPAC name of 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone (CID 159713818) is 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone.

What is the SMILES notation for 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone?

The canonical SMILES for 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone is COc1ccc(F)c(-c2nc(C(=O)Cc3cnccc3N3C[C@@H](N)[C@H](O)[C@@H](C)C3)ccc2F)c1F.

What is the InChIKey of 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone?

The InChIKey is MZEDZHVRILWPSZ-GMWDSFAXSA-N. The full InChI is InChI=1S/C25H25F3N4O3/c1-13-11-32(12-17(29)25(13)34)19-7-8-30-10-14(19)9-20(33)18-5-3-16(27)24(31-18)22-15(26)4-6-21(35-2)23(22)28/h3-8,10,13,17,25,34H,9,11-12,29H2,1-2H3/t13-,17+,25+/m0/s1.

What are the key properties of 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone?

2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone has a molecular weight of 486.49 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone is sourced from PubChem (CID 159713818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).