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

C30H32F3N3O2 — CID 158578180

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

2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]ethanone (PubChem CID 158578180) has the molecular formula C30H32F3N3O2 and a molecular weight of 523.60 g/mol. Its IUPAC name is 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(oxan-4-yl)phenyl]-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-(oxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]ethanone
• PubChem CID: 158578180
• Molecular Formula: C30H32F3N3O2
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.24
• IUPAC Name: 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]ethanone
• SMILES: C[C@@H]1C[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(C4CCOCC4)cc3F)n2)C1
• InChI: InChI=1S/C30H32F3N3O2/c1-17-10-20(12-22(34)11-17)23-4-7-35-16-21(23)15-28(37)27-3-2-24(31)30(36-27)29-25(32)13-19(14-26(29)33)18-5-8-38-9-6-18/h2-4,7,13-14,16-18,20,22H,5-6,8-12,15,34H2,1H3/t17-,20+,22-/m0/s1
• InChIKey: HSXMDFRSEXALFR-WEYGHZABSA-N
• XLogP: 6.11
• TPSA: 78.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(oxan-4-yl)phenyl]-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-(oxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]ethanone (CID 158578180) is 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(oxan-4-yl)phenyl]-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-(oxan-4-yl)phenyl]-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-(oxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]ethanone is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(C4CCOCC4)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-(oxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]ethanone?

The InChIKey is HSXMDFRSEXALFR-WEYGHZABSA-N. The full InChI is InChI=1S/C30H32F3N3O2/c1-17-10-20(12-22(34)11-17)23-4-7-35-16-21(23)15-28(37)27-3-2-24(31)30(36-27)29-25(32)13-19(14-26(29)33)18-5-8-38-9-6-18/h2-4,7,13-14,16-18,20,22H,5-6,8-12,15,34H2,1H3/t17-,20+,22-/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-(oxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]ethanone?

2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]ethanone has a molecular weight of 523.60 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-(oxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]ethanone is sourced from PubChem (CID 158578180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).