4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

C27H35ClFN5O2 — CID 58127437

About 4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (PubChem CID 58127437) has the molecular formula C27H35ClFN5O2 and a molecular weight of 516.06 g/mol. Its IUPAC name is 4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
• PubChem CID: 58127437
• Molecular Formula: C27H35ClFN5O2
• Molecular Weight: 516.06 g/mol
• Exact Mass: 515.25
• IUPAC Name: 4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
• SMILES: COCCNC1CCC(Cc2cc(-c3ccc(F)c(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
• InChI: InChI=1S/C27H35ClFN5O2/c1-35-13-10-31-20-4-2-19(3-5-20)14-21-15-22(23(28)16-32-21)25-7-6-24(29)26(34-25)33-18-27(17-30)8-11-36-12-9-27/h6-7,15-16,19-20,31H,2-5,8-14,18H2,1H3,(H,33,34)
• InChIKey: RICTVLZYQNWATK-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 92.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.06
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The IUPAC name of 4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (CID 58127437) is 4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.

What is the SMILES notation for 4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The canonical SMILES for 4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is COCCNC1CCC(Cc2cc(-c3ccc(F)c(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1.

What is the InChIKey of 4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The InChIKey is RICTVLZYQNWATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClFN5O2/c1-35-13-10-31-20-4-2-19(3-5-20)14-21-15-22(23(28)16-32-21)25-7-6-24(29)26(34-25)33-18-27(17-30)8-11-36-12-9-27/h6-7,15-16,19-20,31H,2-5,8-14,18H2,1H3,(H,33,34).

What are the key properties of 4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile has a molecular weight of 516.06 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 58127437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).