2-methylpropyl 2-[4-[[6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]piperidin-1-yl]acetate

C26H39BrN6O4Si — CID 174093552

IUPAC2-methylpropyl 2-[4-[[6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]piperidin-1-yl]acetate
SMILESCC(C)COC(=O)CN1CCC(Oc2ccc(Nc3c(C#N)c(Br)nn3COCC[Si](C)(C)C)nc2)CC1
InChIInChI=1S/C26H39BrN6O4Si/c1-19(2)17-36-24(34)16-32-10-8-20(9-11-32)37-21-6-7-23(29-15-21)30-26-22(14-28)25(27)31-33(26)18-35-12-13-38(3,4)5/h6-7,15,19-20H,8-13,16-18H2,1-5H3,(H,29,30)
InChIKeySZMVPOMPNCUMLV-UHFFFAOYSA-N
MW607.63 g/mol
LogP5.01
Rot. Bonds13

About 2-methylpropyl 2-[4-[[6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]piperidin-1-yl]acetate

2-methylpropyl 2-[4-[[6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]piperidin-1-yl]acetate (PubChem CID 174093552) has the molecular formula C26H39BrN6O4Si and a molecular weight of 607.63 g/mol. Its IUPAC name is 2-methylpropyl 2-[4-[[6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]piperidin-1-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[4-[[6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]piperidin-1-yl]acetate
PubChem CID174093552
Molecular FormulaC26H39BrN6O4Si
Molecular Weight607.63 g/mol
Exact Mass606.20
IUPAC Name2-methylpropyl 2-[4-[[6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]piperidin-1-yl]acetate
SMILESCC(C)COC(=O)CN1CCC(Oc2ccc(Nc3c(C#N)c(Br)nn3COCC[Si](C)(C)C)nc2)CC1
InChIInChI=1S/C26H39BrN6O4Si/c1-19(2)17-36-24(34)16-32-10-8-20(9-11-32)37-21-6-7-23(29-15-21)30-26-22(14-28)25(27)31-33(26)18-35-12-13-38(3,4)5/h6-7,15,19-20H,8-13,16-18H2,1-5H3,(H,29,30)
InChIKeySZMVPOMPNCUMLV-UHFFFAOYSA-N
XLogP5.01
TPSA114.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.63
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 2-[4-[[6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]piperidin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[4-[[6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]piperidin-1-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[4-[[6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]piperidin-1-yl]acetate (CID 174093552) is 2-methylpropyl 2-[4-[[6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]piperidin-1-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[4-[[6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]piperidin-1-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[4-[[6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]piperidin-1-yl]acetate is CC(C)COC(=O)CN1CCC(Oc2ccc(Nc3c(C#N)c(Br)nn3COCC[Si](C)(C)C)nc2)CC1.
What is the InChIKey of 2-methylpropyl 2-[4-[[6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]piperidin-1-yl]acetate?
The InChIKey is SZMVPOMPNCUMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39BrN6O4Si/c1-19(2)17-36-24(34)16-32-10-8-20(9-11-32)37-21-6-7-23(29-15-21)30-26-22(14-28)25(27)31-33(26)18-35-12-13-38(3,4)5/h6-7,15,19-20H,8-13,16-18H2,1-5H3,(H,29,30).
What are the key properties of 2-methylpropyl 2-[4-[[6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]piperidin-1-yl]acetate?
2-methylpropyl 2-[4-[[6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]piperidin-1-yl]acetate has a molecular weight of 607.63 g/mol, XLogP of 5.01, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[4-[[6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]piperidin-1-yl]acetate is sourced from PubChem (CID 174093552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).