2-[4-[(1R,3R,4R,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-3,4-dimethylphenyl)-5-fluoro-2-pyridinyl]ethanone

C28H30F3N3O — CID 161382616

About 2-[4-[(1R,3R,4R,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-3,4-dimethylphenyl)-5-fluoro-2-pyridinyl]ethanone

2-[4-[(1R,3R,4R,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-3,4-dimethylphenyl)-5-fluoro-2-pyridinyl]ethanone (PubChem CID 161382616) has the molecular formula C28H30F3N3O and a molecular weight of 481.56 g/mol. Its IUPAC name is 2-[4-[(1R,3R,4R,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-3,4-dimethylphenyl)-5-fluoro-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[(1R,3R,4R,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-3,4-dimethylphenyl)-5-fluoro-2-pyridinyl]ethanone
• PubChem CID: 161382616
• Molecular Formula: C28H30F3N3O
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.23
• IUPAC Name: 2-[4-[(1R,3R,4R,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-3,4-dimethylphenyl)-5-fluoro-2-pyridinyl]ethanone
• SMILES: Cc1cc(F)c(-c2nc(C(=O)Cc3cnccc3[C@H]3C[C@@H](N)[C@H](C)[C@@H](C)C3)ccc2F)c(F)c1C
• InChI: InChI=1S/C28H30F3N3O/c1-14-9-18(11-23(32)16(14)3)20-7-8-33-13-19(20)12-25(35)24-6-5-21(29)28(34-24)26-22(30)10-15(2)17(4)27(26)31/h5-8,10,13-14,16,18,23H,9,11-12,32H2,1-4H3/t14-,16+,18+,23+/m0/s1
• InChIKey: VRXLXUCETMIGGW-WYRWIFRYSA-N
• XLogP: 6.08
• TPSA: 68.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(1R,3R,4R,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-3,4-dimethylphenyl)-5-fluoro-2-pyridinyl]ethanone (CID 161382616) is 2-[4-[(1R,3R,4R,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-3,4-dimethylphenyl)-5-fluoro-2-pyridinyl]ethanone.

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

The canonical SMILES for 2-[4-[(1R,3R,4R,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-3,4-dimethylphenyl)-5-fluoro-2-pyridinyl]ethanone is Cc1cc(F)c(-c2nc(C(=O)Cc3cnccc3[C@H]3C[C@@H](N)[C@H](C)[C@@H](C)C3)ccc2F)c(F)c1C.

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

The InChIKey is VRXLXUCETMIGGW-WYRWIFRYSA-N. The full InChI is InChI=1S/C28H30F3N3O/c1-14-9-18(11-23(32)16(14)3)20-7-8-33-13-19(20)12-25(35)24-6-5-21(29)28(34-24)26-22(30)10-15(2)17(4)27(26)31/h5-8,10,13-14,16,18,23H,9,11-12,32H2,1-4H3/t14-,16+,18+,23+/m0/s1.

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

2-[4-[(1R,3R,4R,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-3,4-dimethylphenyl)-5-fluoro-2-pyridinyl]ethanone has a molecular weight of 481.56 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1R,3R,4R,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-3,4-dimethylphenyl)-5-fluoro-2-pyridinyl]ethanone is sourced from PubChem (CID 161382616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).