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

C25H25F2N3O3 — CID 158070970

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

2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-hydroxyphenyl)-2-pyridinyl]ethanone (PubChem CID 158070970) has the molecular formula C25H25F2N3O3 and a molecular weight of 453.49 g/mol. Its IUPAC name is 2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-hydroxyphenyl)-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-hydroxyphenyl)-2-pyridinyl]ethanone
• PubChem CID: 158070970
• Molecular Formula: C25H25F2N3O3
• Molecular Weight: 453.49 g/mol
• Exact Mass: 453.19
• IUPAC Name: 2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-hydroxyphenyl)-2-pyridinyl]ethanone
• SMILES: C[C@H]1C[C@@H](c2ccncc2CC(=O)c2ccc(F)c(-c3cc(O)ccc3F)n2)C[C@@H](N)[C@@H]1O
• InChI: InChI=1S/C25H25F2N3O3/c1-13-8-14(9-21(28)25(13)33)17-6-7-29-12-15(17)10-23(32)22-5-4-20(27)24(30-22)18-11-16(31)2-3-19(18)26/h2-7,11-14,21,25,31,33H,8-10,28H2,1H3/t13-,14+,21+,25+/m0/s1
• InChIKey: FLUUWUWPOXKRMU-CPBVFMMISA-N
• XLogP: 3.75
• TPSA: 109.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.49
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-hydroxyphenyl)-2-pyridinyl]ethanone (CID 158070970) is 2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-hydroxyphenyl)-2-pyridinyl]ethanone.

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

The canonical SMILES for 2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-hydroxyphenyl)-2-pyridinyl]ethanone is C[C@H]1C[C@@H](c2ccncc2CC(=O)c2ccc(F)c(-c3cc(O)ccc3F)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-[5-fluoro-6-(2-fluoro-5-hydroxyphenyl)-2-pyridinyl]ethanone?

The InChIKey is FLUUWUWPOXKRMU-CPBVFMMISA-N. The full InChI is InChI=1S/C25H25F2N3O3/c1-13-8-14(9-21(28)25(13)33)17-6-7-29-12-15(17)10-23(32)22-5-4-20(27)24(30-22)18-11-16(31)2-3-19(18)26/h2-7,11-14,21,25,31,33H,8-10,28H2,1H3/t13-,14+,21+,25+/m0/s1.

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

2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-hydroxyphenyl)-2-pyridinyl]ethanone has a molecular weight of 453.49 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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-[5-fluoro-6-(2-fluoro-5-hydroxyphenyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 158070970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).