4-(3-chloro-2-fluorophenoxy)-1-[[6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]amino]-2-pyridinyl]methyl]cyclohexane-1-carbonitrile

C28H35ClFN5O2Si — CID 59682948

About 4-(3-chloro-2-fluorophenoxy)-1-[[6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]amino]-2-pyridinyl]methyl]cyclohexane-1-carbonitrile

4-(3-chloro-2-fluorophenoxy)-1-[[6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]amino]-2-pyridinyl]methyl]cyclohexane-1-carbonitrile (PubChem CID 59682948) has the molecular formula C28H35ClFN5O2Si and a molecular weight of 556.16 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorophenoxy)-1-[[6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]amino]-2-pyridinyl]methyl]cyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: 4-(3-chloro-2-fluorophenoxy)-1-[[6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]amino]-2-pyridinyl]methyl]cyclohexane-1-carbonitrile
• PubChem CID: 59682948
• Molecular Formula: C28H35ClFN5O2Si
• Molecular Weight: 556.16 g/mol
• Exact Mass: 555.22
• IUPAC Name: 4-(3-chloro-2-fluorophenoxy)-1-[[6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]amino]-2-pyridinyl]methyl]cyclohexane-1-carbonitrile
• SMILES: C[Si](C)(C)CCOCn1ccc(Nc2cccc(CC3(C#N)CCC(Oc4cccc(Cl)c4F)CC3)n2)n1
• InChI: InChI=1S/C28H35ClFN5O2Si/c1-38(2,3)17-16-36-20-35-15-12-26(34-35)33-25-9-4-6-21(32-25)18-28(19-31)13-10-22(11-14-28)37-24-8-5-7-23(29)27(24)30/h4-9,12,15,22H,10-11,13-14,16-18,20H2,1-3H3,(H,32,33,34)
• InChIKey: ZFQLPSJGASAAHO-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 84.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.16
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluorophenoxy)-1-[[6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]amino]-2-pyridinyl]methyl]cyclohexane-1-carbonitrile?

The IUPAC name of 4-(3-chloro-2-fluorophenoxy)-1-[[6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]amino]-2-pyridinyl]methyl]cyclohexane-1-carbonitrile (CID 59682948) is 4-(3-chloro-2-fluorophenoxy)-1-[[6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]amino]-2-pyridinyl]methyl]cyclohexane-1-carbonitrile.

What is the SMILES notation for 4-(3-chloro-2-fluorophenoxy)-1-[[6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]amino]-2-pyridinyl]methyl]cyclohexane-1-carbonitrile?

The canonical SMILES for 4-(3-chloro-2-fluorophenoxy)-1-[[6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]amino]-2-pyridinyl]methyl]cyclohexane-1-carbonitrile is C[Si](C)(C)CCOCn1ccc(Nc2cccc(CC3(C#N)CCC(Oc4cccc(Cl)c4F)CC3)n2)n1.

What is the InChIKey of 4-(3-chloro-2-fluorophenoxy)-1-[[6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]amino]-2-pyridinyl]methyl]cyclohexane-1-carbonitrile?

The InChIKey is ZFQLPSJGASAAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClFN5O2Si/c1-38(2,3)17-16-36-20-35-15-12-26(34-35)33-25-9-4-6-21(32-25)18-28(19-31)13-10-22(11-14-28)37-24-8-5-7-23(29)27(24)30/h4-9,12,15,22H,10-11,13-14,16-18,20H2,1-3H3,(H,32,33,34).

What are the key properties of 4-(3-chloro-2-fluorophenoxy)-1-[[6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]amino]-2-pyridinyl]methyl]cyclohexane-1-carbonitrile?

4-(3-chloro-2-fluorophenoxy)-1-[[6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]amino]-2-pyridinyl]methyl]cyclohexane-1-carbonitrile has a molecular weight of 556.16 g/mol, XLogP of 7.20, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-2-fluorophenoxy)-1-[[6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]amino]-2-pyridinyl]methyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 59682948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).