2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-propan-2-ylphenyl)-5-fluoro-2-pyridinyl]ethanone

C29H32F3N3O2 — CID 147828522

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

2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-propan-2-ylphenyl)-5-fluoro-2-pyridinyl]ethanone (PubChem CID 147828522) has the molecular formula C29H32F3N3O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is 2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-propan-2-ylphenyl)-5-fluoro-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-propan-2-ylphenyl)-5-fluoro-2-pyridinyl]ethanone
• PubChem CID: 147828522
• Molecular Formula: C29H32F3N3O2
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.24
• IUPAC Name: 2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-propan-2-ylphenyl)-5-fluoro-2-pyridinyl]ethanone
• SMILES: CO[C@@H]1[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(C(C)C)cc3F)n2)C[C@@H]1C
• InChI: InChI=1S/C29H32F3N3O2/c1-15(2)17-10-22(31)27(23(32)11-17)28-21(30)5-6-25(35-28)26(36)13-19-14-34-8-7-20(19)18-9-16(3)29(37-4)24(33)12-18/h5-8,10-11,14-16,18,24,29H,9,12-13,33H2,1-4H3/t16-,18+,24+,29-/m0/s1
• InChIKey: HQQBTIYPTFHYHU-DYEULBQMSA-N
• XLogP: 5.97
• TPSA: 78.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-propan-2-ylphenyl)-5-fluoro-2-pyridinyl]ethanone (CID 147828522) is 2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-propan-2-ylphenyl)-5-fluoro-2-pyridinyl]ethanone.

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

The canonical SMILES for 2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-propan-2-ylphenyl)-5-fluoro-2-pyridinyl]ethanone is CO[C@@H]1[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(C(C)C)cc3F)n2)C[C@@H]1C.

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

The InChIKey is HQQBTIYPTFHYHU-DYEULBQMSA-N. The full InChI is InChI=1S/C29H32F3N3O2/c1-15(2)17-10-22(31)27(23(32)11-17)28-21(30)5-6-25(35-28)26(36)13-19-14-34-8-7-20(19)18-9-16(3)29(37-4)24(33)12-18/h5-8,10-11,14-16,18,24,29H,9,12-13,33H2,1-4H3/t16-,18+,24+,29-/m0/s1.

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

2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-propan-2-ylphenyl)-5-fluoro-2-pyridinyl]ethanone has a molecular weight of 511.59 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 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-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-propan-2-ylphenyl)-5-fluoro-2-pyridinyl]ethanone is sourced from PubChem (CID 147828522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).