4-[[[6-[5-chloro-2-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;4-[[[6-[5-chloro-2-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

C56H70Cl2F6N10O4 — CID 157430908

About 4-[[[6-[5-chloro-2-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;4-[[[6-[5-chloro-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-[5-chloro-2-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;4-[[[6-[5-chloro-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 157430908) has the molecular formula C56H70Cl2F6N10O4 and a molecular weight of 1132.14 g/mol. Its IUPAC name is 4-[[[6-[5-chloro-2-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;4-[[[6-[5-chloro-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-[5-chloro-2-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;4-[[[6-[5-chloro-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: 157430908
• Molecular Formula: C56H70Cl2F6N10O4
• Molecular Weight: 1132.14 g/mol
• Exact Mass: 1130.49
• IUPAC Name: 4-[[[6-[5-chloro-2-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;4-[[[6-[5-chloro-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)c(Cl)cn2)CC1)C(F)(F)F.C[C@](O)(CNC1CCC(Cc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1)C(F)(F)F
• InChI: InChI=1S/2C28H35ClF3N5O2/c2*1-26(38,28(30,31)32)17-35-20-7-5-19(6-8-20)13-21-14-22(23(29)15-34-21)24-3-2-4-25(37-24)36-18-27(16-33)9-11-39-12-10-27/h2*2-4,14-15,19-20,35,38H,5-13,17-18H2,1H3,(H,36,37)/t2*19?,20?,26-/m10/s1
• InChIKey: BQNFODOPKQIFML-AHOJDDNPSA-N
• XLogP: 11.07
• TPSA: 206.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1132.14
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[5-chloro-2-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;4-[[[6-[5-chloro-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-[5-chloro-2-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;4-[[[6-[5-chloro-2-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (CID 157430908) is 4-[[[6-[5-chloro-2-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;4-[[[6-[5-chloro-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-[5-chloro-2-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;4-[[[6-[5-chloro-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-[5-chloro-2-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;4-[[[6-[5-chloro-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)c(Cl)cn2)CC1)C(F)(F)F.C[C@](O)(CNC1CCC(Cc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1)C(F)(F)F.

What is the InChIKey of 4-[[[6-[5-chloro-2-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;4-[[[6-[5-chloro-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 BQNFODOPKQIFML-AHOJDDNPSA-N. The full InChI is InChI=1S/2C28H35ClF3N5O2/c2*1-26(38,28(30,31)32)17-35-20-7-5-19(6-8-20)13-21-14-22(23(29)15-34-21)24-3-2-4-25(37-24)36-18-27(16-33)9-11-39-12-10-27/h2*2-4,14-15,19-20,35,38H,5-13,17-18H2,1H3,(H,36,37)/t2*19?,20?,26-/m10/s1.

What are the key properties of 4-[[[6-[5-chloro-2-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;4-[[[6-[5-chloro-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-[5-chloro-2-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;4-[[[6-[5-chloro-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 1132.14 g/mol, XLogP of 11.07, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[6-[5-chloro-2-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;4-[[[6-[5-chloro-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 157430908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).