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

C29H31F3N4O2 — CID 160955232

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

2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-morpholin-4-ylphenyl)-5-fluoro-2-pyridinyl]ethanone (PubChem CID 160955232) has the molecular formula C29H31F3N4O2 and a molecular weight of 524.59 g/mol. Its IUPAC name is 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-morpholin-4-ylphenyl)-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-morpholin-4-ylphenyl)-5-fluoro-2-pyridinyl]ethanone
• PubChem CID: 160955232
• Molecular Formula: C29H31F3N4O2
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.24
• IUPAC Name: 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-morpholin-4-ylphenyl)-5-fluoro-2-pyridinyl]ethanone
• SMILES: C[C@@H]1C[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(N4CCOCC4)cc3F)n2)C1
• InChI: InChI=1S/C29H31F3N4O2/c1-17-10-18(12-20(33)11-17)22-4-5-34-16-19(22)13-27(37)26-3-2-23(30)29(35-26)28-24(31)14-21(15-25(28)32)36-6-8-38-9-7-36/h2-5,14-18,20H,6-13,33H2,1H3/t17-,18+,20-/m0/s1
• InChIKey: SWHJAKYGIMAXCX-NSHGMRRFSA-N
• XLogP: 5.05
• TPSA: 81.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	5.05
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-morpholin-4-ylphenyl)-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-morpholin-4-ylphenyl)-5-fluoro-2-pyridinyl]ethanone (CID 160955232) is 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-morpholin-4-ylphenyl)-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-morpholin-4-ylphenyl)-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-morpholin-4-ylphenyl)-5-fluoro-2-pyridinyl]ethanone is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(N4CCOCC4)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-morpholin-4-ylphenyl)-5-fluoro-2-pyridinyl]ethanone?

The InChIKey is SWHJAKYGIMAXCX-NSHGMRRFSA-N. The full InChI is InChI=1S/C29H31F3N4O2/c1-17-10-18(12-20(33)11-17)22-4-5-34-16-19(22)13-27(37)26-3-2-23(30)29(35-26)28-24(31)14-21(15-25(28)32)36-6-8-38-9-7-36/h2-5,14-18,20H,6-13,33H2,1H3/t17-,18+,20-/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-morpholin-4-ylphenyl)-5-fluoro-2-pyridinyl]ethanone?

2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-morpholin-4-ylphenyl)-5-fluoro-2-pyridinyl]ethanone has a molecular weight of 524.59 g/mol, XLogP of 5.05, 6 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-morpholin-4-ylphenyl)-5-fluoro-2-pyridinyl]ethanone is sourced from PubChem (CID 160955232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).