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

C25H26FN3O — CID 148501658

IUPAC2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2-fluorophenyl)-2-pyridinyl]ethanone
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2CC(=O)c2cccc(-c3ccccc3F)n2)C1
InChIInChI=1S/C25H26FN3O/c1-16-11-17(13-19(27)12-16)20-9-10-28-15-18(20)14-25(30)24-8-4-7-23(29-24)21-5-2-3-6-22(21)26/h2-10,15-17,19H,11-14,27H2,1H3/t16-,17+,19-/m0/s1
InChIKeyMKTNJXWGPMJXHS-SCTDSRPQSA-N
MW403.50 g/mol
LogP4.94
Rot. Bonds5

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

2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2-fluorophenyl)-2-pyridinyl]ethanone (PubChem CID 148501658) has the molecular formula C25H26FN3O and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2-fluorophenyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2-fluorophenyl)-2-pyridinyl]ethanone
PubChem CID148501658
Molecular FormulaC25H26FN3O
Molecular Weight403.50 g/mol
Exact Mass403.21
IUPAC Name2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2-fluorophenyl)-2-pyridinyl]ethanone
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2CC(=O)c2cccc(-c3ccccc3F)n2)C1
InChIInChI=1S/C25H26FN3O/c1-16-11-17(13-19(27)12-16)20-9-10-28-15-18(20)14-25(30)24-8-4-7-23(29-24)21-5-2-3-6-22(21)26/h2-10,15-17,19H,11-14,27H2,1H3/t16-,17+,19-/m0/s1
InChIKeyMKTNJXWGPMJXHS-SCTDSRPQSA-N
XLogP4.94
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2-fluorophenyl)-2-pyridinyl]ethanone?
The IUPAC name of 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2-fluorophenyl)-2-pyridinyl]ethanone (CID 148501658) is 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2-fluorophenyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2-fluorophenyl)-2-pyridinyl]ethanone?
The canonical SMILES for 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2-fluorophenyl)-2-pyridinyl]ethanone is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2CC(=O)c2cccc(-c3ccccc3F)n2)C1.
What is the InChIKey of 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2-fluorophenyl)-2-pyridinyl]ethanone?
The InChIKey is MKTNJXWGPMJXHS-SCTDSRPQSA-N. The full InChI is InChI=1S/C25H26FN3O/c1-16-11-17(13-19(27)12-16)20-9-10-28-15-18(20)14-25(30)24-8-4-7-23(29-24)21-5-2-3-6-22(21)26/h2-10,15-17,19H,11-14,27H2,1H3/t16-,17+,19-/m0/s1.
What are the key properties of 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2-fluorophenyl)-2-pyridinyl]ethanone?
2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2-fluorophenyl)-2-pyridinyl]ethanone has a molecular weight of 403.50 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-fluorophenyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 148501658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).