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

C26H27F2N3O2 — CID 147460216

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

2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]ethanone (PubChem CID 147460216) has the molecular formula C26H27F2N3O2 and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]ethanone
• PubChem CID: 147460216
• Molecular Formula: C26H27F2N3O2
• Molecular Weight: 451.52 g/mol
• Exact Mass: 451.21
• IUPAC Name: 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]ethanone
• SMILES: COc1ccc(F)c(-c2nc(C(=O)Cc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)ccc2F)c1
• InChI: InChI=1S/C26H27F2N3O2/c1-15-9-16(11-18(29)10-15)20-7-8-30-14-17(20)12-25(32)24-6-5-23(28)26(31-24)21-13-19(33-2)3-4-22(21)27/h3-8,13-16,18H,9-12,29H2,1-2H3/t15-,16+,18-/m0/s1
• InChIKey: DZUAPWBFUGYYEB-JZXOWHBKSA-N
• XLogP: 5.09
• TPSA: 78.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.52
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]ethanone (CID 147460216) is 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]ethanone.

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

The canonical SMILES for 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]ethanone is COc1ccc(F)c(-c2nc(C(=O)Cc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)ccc2F)c1.

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

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

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

2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]ethanone has a molecular weight of 451.52 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 147460216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).