5-amino-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(1R,2R,4R)-4-methoxy-4-[2-(4-methylpyrimidin-2-yl)ethynyl]-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one

C37H37F3N6O5 — CID 156634037

About 5-amino-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(1R,2R,4R)-4-methoxy-4-[2-(4-methylpyrimidin-2-yl)ethynyl]-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one

5-amino-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(1R,2R,4R)-4-methoxy-4-[2-(4-methylpyrimidin-2-yl)ethynyl]-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one (PubChem CID 156634037) has the molecular formula C37H37F3N6O5 and a molecular weight of 702.73 g/mol. Its IUPAC name is 5-amino-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(1R,2R,4R)-4-methoxy-4-[2-(4-methylpyrimidin-2-yl)ethynyl]-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-amino-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(1R,2R,4R)-4-methoxy-4-[2-(4-methylpyrimidin-2-yl)ethynyl]-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one
• PubChem CID: 156634037
• Molecular Formula: C37H37F3N6O5
• Molecular Weight: 702.73 g/mol
• Exact Mass: 702.28
• IUPAC Name: 5-amino-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(1R,2R,4R)-4-methoxy-4-[2-(4-methylpyrimidin-2-yl)ethynyl]-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one
• SMILES: CO[C@]1(C#Cc2nccc(C)n2)CC[C@@H](C(=O)N2CC[C@](O)(Cn3cnc(Oc4ccc(F)cc4)c(N)c3=O)C(F)(F)C2)[C@H](c2ccccc2)C1
• InChI: InChI=1S/C37H37F3N6O5/c1-24-14-18-42-30(44-24)13-16-35(50-2)15-12-28(29(20-35)25-6-4-3-5-7-25)33(47)45-19-17-36(49,37(39,40)22-45)21-46-23-43-32(31(41)34(46)48)51-27-10-8-26(38)9-11-27/h3-11,14,18,23,28-29,49H,12,15,17,19-22,41H2,1-2H3/t28-,29+,35+,36+/m1/s1
• InChIKey: OQPHAQKCQPMIRL-DVKOHLFISA-N
• XLogP: 4.47
• TPSA: 145.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.73
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(1R,2R,4R)-4-methoxy-4-[2-(4-methylpyrimidin-2-yl)ethynyl]-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one?

The IUPAC name of 5-amino-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(1R,2R,4R)-4-methoxy-4-[2-(4-methylpyrimidin-2-yl)ethynyl]-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one (CID 156634037) is 5-amino-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(1R,2R,4R)-4-methoxy-4-[2-(4-methylpyrimidin-2-yl)ethynyl]-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one.

What is the SMILES notation for 5-amino-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(1R,2R,4R)-4-methoxy-4-[2-(4-methylpyrimidin-2-yl)ethynyl]-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one?

The canonical SMILES for 5-amino-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(1R,2R,4R)-4-methoxy-4-[2-(4-methylpyrimidin-2-yl)ethynyl]-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one is CO[C@]1(C#Cc2nccc(C)n2)CC[C@@H](C(=O)N2CC[C@](O)(Cn3cnc(Oc4ccc(F)cc4)c(N)c3=O)C(F)(F)C2)[C@H](c2ccccc2)C1.

What is the InChIKey of 5-amino-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(1R,2R,4R)-4-methoxy-4-[2-(4-methylpyrimidin-2-yl)ethynyl]-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one?

The InChIKey is OQPHAQKCQPMIRL-DVKOHLFISA-N. The full InChI is InChI=1S/C37H37F3N6O5/c1-24-14-18-42-30(44-24)13-16-35(50-2)15-12-28(29(20-35)25-6-4-3-5-7-25)33(47)45-19-17-36(49,37(39,40)22-45)21-46-23-43-32(31(41)34(46)48)51-27-10-8-26(38)9-11-27/h3-11,14,18,23,28-29,49H,12,15,17,19-22,41H2,1-2H3/t28-,29+,35+,36+/m1/s1.

What are the key properties of 5-amino-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(1R,2R,4R)-4-methoxy-4-[2-(4-methylpyrimidin-2-yl)ethynyl]-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one?

5-amino-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(1R,2R,4R)-4-methoxy-4-[2-(4-methylpyrimidin-2-yl)ethynyl]-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one has a molecular weight of 702.73 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(1R,2R,4R)-4-methoxy-4-[2-(4-methylpyrimidin-2-yl)ethynyl]-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one is sourced from PubChem (CID 156634037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).