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

C27H28F3N3O — CID 161293625

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

2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(4-ethyl-2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone (PubChem CID 161293625) has the molecular formula C27H28F3N3O and a molecular weight of 467.54 g/mol. Its IUPAC name is 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(4-ethyl-2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(4-ethyl-2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone
• PubChem CID: 161293625
• Molecular Formula: C27H28F3N3O
• Molecular Weight: 467.54 g/mol
• Exact Mass: 467.22
• IUPAC Name: 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(4-ethyl-2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone
• SMILES: CCc1cc(F)c(-c2nc(C(=O)Cc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)ccc2F)c(F)c1
• InChI: InChI=1S/C27H28F3N3O/c1-3-16-10-22(29)26(23(30)11-16)27-21(28)4-5-24(33-27)25(34)13-18-14-32-7-6-20(18)17-8-15(2)9-19(31)12-17/h4-7,10-11,14-15,17,19H,3,8-9,12-13,31H2,1-2H3/t15-,17+,19-/m0/s1
• InChIKey: VGRMBWFOHCGWDX-WDYCEAGBSA-N
• XLogP: 5.78
• TPSA: 68.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.54
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(4-ethyl-2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone (CID 161293625) is 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(4-ethyl-2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone.

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

The canonical SMILES for 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(4-ethyl-2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone is CCc1cc(F)c(-c2nc(C(=O)Cc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)ccc2F)c(F)c1.

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

The InChIKey is VGRMBWFOHCGWDX-WDYCEAGBSA-N. The full InChI is InChI=1S/C27H28F3N3O/c1-3-16-10-22(29)26(23(30)11-16)27-21(28)4-5-24(33-27)25(34)13-18-14-32-7-6-20(18)17-8-15(2)9-19(31)12-17/h4-7,10-11,14-15,17,19H,3,8-9,12-13,31H2,1-2H3/t15-,17+,19-/m0/s1.

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

2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(4-ethyl-2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone has a molecular weight of 467.54 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(4-ethyl-2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone is sourced from PubChem (CID 161293625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).