2-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone

C26H27F2N3O2 — CID 148823628

About 2-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone

2-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone (PubChem CID 148823628) has the molecular formula C26H27F2N3O2 and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone
• PubChem CID: 148823628
• Molecular Formula: C26H27F2N3O2
• Molecular Weight: 451.52 g/mol
• Exact Mass: 451.21
• IUPAC Name: 2-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone
• SMILES: Cc1ccc(F)c(-c2nc(C(=O)Cc3cnccc3[C@H]3C[C@@H](N)[C@@H](O)[C@@H](C)C3)ccc2F)c1
• InChI: InChI=1S/C26H27F2N3O2/c1-14-3-4-20(27)19(9-14)25-21(28)5-6-23(31-25)24(32)12-17-13-30-8-7-18(17)16-10-15(2)26(33)22(29)11-16/h3-9,13,15-16,22,26,33H,10-12,29H2,1-2H3/t15-,16+,22+,26-/m0/s1
• InChIKey: OSGSLFCMBQACSF-ABBVGRBHSA-N
• XLogP: 4.36
• TPSA: 89.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.52
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone (CID 148823628) is 2-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone.

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

The canonical SMILES for 2-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone is Cc1ccc(F)c(-c2nc(C(=O)Cc3cnccc3[C@H]3C[C@@H](N)[C@@H](O)[C@@H](C)C3)ccc2F)c1.

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

The InChIKey is OSGSLFCMBQACSF-ABBVGRBHSA-N. The full InChI is InChI=1S/C26H27F2N3O2/c1-14-3-4-20(27)19(9-14)25-21(28)5-6-23(31-25)24(32)12-17-13-30-8-7-18(17)16-10-15(2)26(33)22(29)11-16/h3-9,13,15-16,22,26,33H,10-12,29H2,1-2H3/t15-,16+,22+,26-/m0/s1.

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

2-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone has a molecular weight of 451.52 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 148823628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).