4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(methoxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile

C33H40FN9O3Si — CID 58180898

IUPAC4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(methoxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
SMILES[C-]#[N+]c1ccc(C(=O)N2CCN(CC(CC#N)n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C(COC)C2)c(F)c1
InChIInChI=1S/C33H40FN9O3Si/c1-36-25-6-7-28(30(34)16-25)33(44)41-13-12-40(27(20-41)21-45-2)19-26(8-10-35)43-18-24(17-39-43)31-29-9-11-42(32(29)38-22-37-31)23-46-14-15-47(3,4)5/h6-7,9,11,16-18,22,26-27H,8,12-15,19-21,23H2,2-5H3
InChIKeyVOBFQJBXHJOBRG-UHFFFAOYSA-N
MW657.83 g/mol
LogP5.22
Rot. Bonds13

About 4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(methoxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile

4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(methoxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile (PubChem CID 58180898) has the molecular formula C33H40FN9O3Si and a molecular weight of 657.83 g/mol. Its IUPAC name is 4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(methoxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(methoxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
PubChem CID58180898
Molecular FormulaC33H40FN9O3Si
Molecular Weight657.83 g/mol
Exact Mass657.30
IUPAC Name4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(methoxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
SMILES[C-]#[N+]c1ccc(C(=O)N2CCN(CC(CC#N)n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C(COC)C2)c(F)c1
InChIInChI=1S/C33H40FN9O3Si/c1-36-25-6-7-28(30(34)16-25)33(44)41-13-12-40(27(20-41)21-45-2)19-26(8-10-35)43-18-24(17-39-43)31-29-9-11-42(32(29)38-22-37-31)23-46-14-15-47(3,4)5/h6-7,9,11,16-18,22,26-27H,8,12-15,19-21,23H2,2-5H3
InChIKeyVOBFQJBXHJOBRG-UHFFFAOYSA-N
XLogP5.22
TPSA118.69 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.83
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(methoxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
The IUPAC name of 4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(methoxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile (CID 58180898) is 4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(methoxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(methoxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
The canonical SMILES for 4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(methoxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile is [C-]#[N+]c1ccc(C(=O)N2CCN(CC(CC#N)n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C(COC)C2)c(F)c1.
What is the InChIKey of 4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(methoxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
The InChIKey is VOBFQJBXHJOBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN9O3Si/c1-36-25-6-7-28(30(34)16-25)33(44)41-13-12-40(27(20-41)21-45-2)19-26(8-10-35)43-18-24(17-39-43)31-29-9-11-42(32(29)38-22-37-31)23-46-14-15-47(3,4)5/h6-7,9,11,16-18,22,26-27H,8,12-15,19-21,23H2,2-5H3.
What are the key properties of 4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(methoxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(methoxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile has a molecular weight of 657.83 g/mol, XLogP of 5.22, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(methoxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile is sourced from PubChem (CID 58180898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).