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

C30H32F3N3O3 — CID 160714642

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

2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoro-2-pyridinyl]ethanone (PubChem CID 160714642) has the molecular formula C30H32F3N3O3 and a molecular weight of 539.60 g/mol. Its IUPAC name is 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoro-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoro-2-pyridinyl]ethanone
• PubChem CID: 160714642
• Molecular Formula: C30H32F3N3O3
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.24
• IUPAC Name: 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoro-2-pyridinyl]ethanone
• SMILES: C[C@@H]1C[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(O[C@H]4CCCOC4)cc3F)n2)C1
• InChI: InChI=1S/C30H32F3N3O3/c1-17-9-18(11-20(34)10-17)23-6-7-35-15-19(23)12-28(37)27-5-4-24(31)30(36-27)29-25(32)13-22(14-26(29)33)39-21-3-2-8-38-16-21/h4-7,13-15,17-18,20-21H,2-3,8-12,16,34H2,1H3/t17-,18+,20-,21-/m0/s1
• InChIKey: RSHRVJSYLVHICS-YHELAOLJSA-N
• XLogP: 5.78
• TPSA: 87.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoro-2-pyridinyl]ethanone (CID 160714642) is 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoro-2-pyridinyl]ethanone.

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

The canonical SMILES for 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoro-2-pyridinyl]ethanone is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(O[C@H]4CCCOC4)cc3F)n2)C1.

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

The InChIKey is RSHRVJSYLVHICS-YHELAOLJSA-N. The full InChI is InChI=1S/C30H32F3N3O3/c1-17-9-18(11-20(34)10-17)23-6-7-35-15-19(23)12-28(37)27-5-4-24(31)30(36-27)29-25(32)13-22(14-26(29)33)39-21-3-2-8-38-16-21/h4-7,13-15,17-18,20-21H,2-3,8-12,16,34H2,1H3/t17-,18+,20-,21-/m0/s1.

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

2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoro-2-pyridinyl]ethanone has a molecular weight of 539.60 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoro-2-pyridinyl]ethanone is sourced from PubChem (CID 160714642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).