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

C29H33F3N4O3 — CID 157461798

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

2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[6-[4-(2-ethoxypropan-2-yl)-2,6-difluorophenyl]-5-fluoro-2-pyridinyl]ethanone (PubChem CID 157461798) has the molecular formula C29H33F3N4O3 and a molecular weight of 542.60 g/mol. Its IUPAC name is 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[6-[4-(2-ethoxypropan-2-yl)-2,6-difluorophenyl]-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-[4-(2-ethoxypropan-2-yl)-2,6-difluorophenyl]-5-fluoro-2-pyridinyl]ethanone
• PubChem CID: 157461798
• Molecular Formula: C29H33F3N4O3
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.25
• IUPAC Name: 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[6-[4-(2-ethoxypropan-2-yl)-2,6-difluorophenyl]-5-fluoro-2-pyridinyl]ethanone
• SMILES: CCOC(C)(C)c1cc(F)c(-c2nc(C(=O)Cc3cnccc3N3C[C@@H](N)[C@H](O)[C@@H](C)C3)ccc2F)c(F)c1
• InChI: InChI=1S/C29H33F3N4O3/c1-5-39-29(3,4)18-11-20(31)26(21(32)12-18)27-19(30)6-7-23(35-27)25(37)10-17-13-34-9-8-24(17)36-14-16(2)28(38)22(33)15-36/h6-9,11-13,16,22,28,38H,5,10,14-15,33H2,1-4H3/t16-,22+,28+/m0/s1
• InChIKey: BTZYWYIWLQTAID-ZDTSMMJXSA-N
• XLogP: 4.40
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	4.40
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-[4-(2-ethoxypropan-2-yl)-2,6-difluorophenyl]-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-[4-(2-ethoxypropan-2-yl)-2,6-difluorophenyl]-5-fluoro-2-pyridinyl]ethanone (CID 157461798) is 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[6-[4-(2-ethoxypropan-2-yl)-2,6-difluorophenyl]-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-[4-(2-ethoxypropan-2-yl)-2,6-difluorophenyl]-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-[4-(2-ethoxypropan-2-yl)-2,6-difluorophenyl]-5-fluoro-2-pyridinyl]ethanone is CCOC(C)(C)c1cc(F)c(-c2nc(C(=O)Cc3cnccc3N3C[C@@H](N)[C@H](O)[C@@H](C)C3)ccc2F)c(F)c1.

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

The InChIKey is BTZYWYIWLQTAID-ZDTSMMJXSA-N. The full InChI is InChI=1S/C29H33F3N4O3/c1-5-39-29(3,4)18-11-20(31)26(21(32)12-18)27-19(30)6-7-23(35-27)25(37)10-17-13-34-9-8-24(17)36-14-16(2)28(38)22(33)15-36/h6-9,11-13,16,22,28,38H,5,10,14-15,33H2,1-4H3/t16-,22+,28+/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-[4-(2-ethoxypropan-2-yl)-2,6-difluorophenyl]-5-fluoro-2-pyridinyl]ethanone?

2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[6-[4-(2-ethoxypropan-2-yl)-2,6-difluorophenyl]-5-fluoro-2-pyridinyl]ethanone has a molecular weight of 542.60 g/mol, XLogP of 4.40, 8 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-[4-(2-ethoxypropan-2-yl)-2,6-difluorophenyl]-5-fluoro-2-pyridinyl]ethanone is sourced from PubChem (CID 157461798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).