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

C30H32F3N3O4 — CID 161367078

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

2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-pyridinyl]ethanone (PubChem CID 161367078) has the molecular formula C30H32F3N3O4 and a molecular weight of 555.60 g/mol. Its IUPAC name is 2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-pyridinyl]ethanone
• PubChem CID: 161367078
• Molecular Formula: C30H32F3N3O4
• Molecular Weight: 555.60 g/mol
• Exact Mass: 555.23
• IUPAC Name: 2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-pyridinyl]ethanone
• SMILES: C[C@H]1C[C@@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(OC4CCOCC4)cc3F)n2)C[C@@H](N)[C@@H]1O
• InChI: InChI=1S/C30H32F3N3O4/c1-16-10-17(11-25(34)30(16)38)21-4-7-35-15-18(21)12-27(37)26-3-2-22(31)29(36-26)28-23(32)13-20(14-24(28)33)40-19-5-8-39-9-6-19/h2-4,7,13-17,19,25,30,38H,5-6,8-12,34H2,1H3/t16-,17+,25+,30+/m0/s1
• InChIKey: VPYJWYGPJFVNMI-WDEDGZPYSA-N
• XLogP: 4.75
• TPSA: 107.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.60
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-pyridinyl]ethanone (CID 161367078) is 2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-pyridinyl]ethanone.

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

The canonical SMILES for 2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-pyridinyl]ethanone is C[C@H]1C[C@@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(OC4CCOCC4)cc3F)n2)C[C@@H](N)[C@@H]1O.

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

The InChIKey is VPYJWYGPJFVNMI-WDEDGZPYSA-N. The full InChI is InChI=1S/C30H32F3N3O4/c1-16-10-17(11-25(34)30(16)38)21-4-7-35-15-18(21)12-27(37)26-3-2-22(31)29(36-26)28-23(32)13-20(14-24(28)33)40-19-5-8-39-9-6-19/h2-4,7,13-17,19,25,30,38H,5-6,8-12,34H2,1H3/t16-,17+,25+,30+/m0/s1.

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

2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-pyridinyl]ethanone has a molecular weight of 555.60 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-pyridinyl]ethanone is sourced from PubChem (CID 161367078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).