4-[[[6-[2-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

C28H36F3N5O2 — CID 158699076

About 4-[[[6-[2-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

4-[[[6-[2-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (PubChem CID 158699076) has the molecular formula C28H36F3N5O2 and a molecular weight of 531.62 g/mol. Its IUPAC name is 4-[[[6-[2-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[[[6-[2-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
• PubChem CID: 158699076
• Molecular Formula: C28H36F3N5O2
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.28
• IUPAC Name: 4-[[[6-[2-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
• SMILES: C[C@@](O)(CNC1CCC(Cc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)ccn2)CC1)C(F)(F)F
• InChI: InChI=1S/C28H36F3N5O2/c1-26(37,28(29,30)31)18-34-22-7-5-20(6-8-22)15-23-16-21(9-12-33-23)24-3-2-4-25(36-24)35-19-27(17-32)10-13-38-14-11-27/h2-4,9,12,16,20,22,34,37H,5-8,10-11,13-15,18-19H2,1H3,(H,35,36)/t20?,22?,26-/m1/s1
• InChIKey: QCXUWCIJTJIRJO-YDJYNLAZSA-N
• XLogP: 4.88
• TPSA: 103.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[2-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The IUPAC name of 4-[[[6-[2-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (CID 158699076) is 4-[[[6-[2-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.

What is the SMILES notation for 4-[[[6-[2-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The canonical SMILES for 4-[[[6-[2-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is C[C@@](O)(CNC1CCC(Cc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)ccn2)CC1)C(F)(F)F.

What is the InChIKey of 4-[[[6-[2-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The InChIKey is QCXUWCIJTJIRJO-YDJYNLAZSA-N. The full InChI is InChI=1S/C28H36F3N5O2/c1-26(37,28(29,30)31)18-34-22-7-5-20(6-8-22)15-23-16-21(9-12-33-23)24-3-2-4-25(36-24)35-19-27(17-32)10-13-38-14-11-27/h2-4,9,12,16,20,22,34,37H,5-8,10-11,13-15,18-19H2,1H3,(H,35,36)/t20?,22?,26-/m1/s1.

What are the key properties of 4-[[[6-[2-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

4-[[[6-[2-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile has a molecular weight of 531.62 g/mol, XLogP of 4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[6-[2-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 158699076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).