2-[4-[(3R,5S)-3,5-diamino-4-hydroxycyclohexyl]-3-pyridinyl]-1-[6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone

C₂₅H₂₇FN₄O₂ — CID 159970057

About 2-[4-[(3R,5S)-3,5-diamino-4-hydroxycyclohexyl]-3-pyridinyl]-1-[6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone

2-[4-[(3R,5S)-3,5-diamino-4-hydroxycyclohexyl]-3-pyridinyl]-1-[6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone (PubChem CID 159970057) has the molecular formula C₂₅H₂₇FN₄O₂ and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-[4-[(3R,5S)-3,5-diamino-4-hydroxycyclohexyl]-3-pyridinyl]-1-[6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[(3R,5S)-3,5-diamino-4-hydroxycyclohexyl]-3-pyridinyl]-1-[6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone
• PubChem CID: 159970057
• Molecular Formula: C₂₅H₂₇FN₄O₂
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.21
• IUPAC Name: 2-[4-[(3R,5S)-3,5-diamino-4-hydroxycyclohexyl]-3-pyridinyl]-1-[6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone
• SMILES: Cc1ccc(F)c(-c2cccc(C(=O)Cc3cnccc3C3C[C@@H](N)C(O)[C@@H](N)C3)n2)c1
• InChI: InChI=1S/C25H27FN4O2/c1-14-5-6-19(26)18(9-14)22-3-2-4-23(30-22)24(31)12-16-13-29-8-7-17(16)15-10-20(27)25(32)21(28)11-15/h2-9,13,15,20-21,25,32H,10-12,27-28H2,1H3/t15?,20-,21+,25?
• InChIKey: OEKWGNIMLKNIEP-QHJNMYSGSA-N
• XLogP: 2.91
• TPSA: 115.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.52
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,5S)-3,5-diamino-4-hydroxycyclohexyl]-3-pyridinyl]-1-[6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone?

The IUPAC name of 2-[4-[(3R,5S)-3,5-diamino-4-hydroxycyclohexyl]-3-pyridinyl]-1-[6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone (CID 159970057) is 2-[4-[(3R,5S)-3,5-diamino-4-hydroxycyclohexyl]-3-pyridinyl]-1-[6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone.

What is the SMILES notation for 2-[4-[(3R,5S)-3,5-diamino-4-hydroxycyclohexyl]-3-pyridinyl]-1-[6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone?

The canonical SMILES for 2-[4-[(3R,5S)-3,5-diamino-4-hydroxycyclohexyl]-3-pyridinyl]-1-[6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone is Cc1ccc(F)c(-c2cccc(C(=O)Cc3cnccc3C3C[C@@H](N)C(O)[C@@H](N)C3)n2)c1.

What is the InChIKey of 2-[4-[(3R,5S)-3,5-diamino-4-hydroxycyclohexyl]-3-pyridinyl]-1-[6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone?

The InChIKey is OEKWGNIMLKNIEP-QHJNMYSGSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-14-5-6-19(26)18(9-14)22-3-2-4-23(30-22)24(31)12-16-13-29-8-7-17(16)15-10-20(27)25(32)21(28)11-15/h2-9,13,15,20-21,25,32H,10-12,27-28H2,1H3/t15?,20-,21+,25?.

What are the key properties of 2-[4-[(3R,5S)-3,5-diamino-4-hydroxycyclohexyl]-3-pyridinyl]-1-[6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone?

2-[4-[(3R,5S)-3,5-diamino-4-hydroxycyclohexyl]-3-pyridinyl]-1-[6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone has a molecular weight of 434.52 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R,5S)-3,5-diamino-4-hydroxycyclohexyl]-3-pyridinyl]-1-[6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 159970057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159970057 — identifiers, structure, computed properties (public domain)

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