4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanal

C19H24F3N5O2Si — CID 57478055

IUPAC4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanal
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC=O)C(F)(F)F)c3)ncnc21
InChIInChI=1S/C19H24F3N5O2Si/c1-30(2,3)9-8-29-13-26-6-4-15-17(23-12-24-18(15)26)14-10-25-27(11-14)16(5-7-28)19(20,21)22/h4,6-7,10-12,16H,5,8-9,13H2,1-3H3
InChIKeySJBACJJYGDPUES-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.30
Rot. Bonds9

About 4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanal

4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanal (PubChem CID 57478055) has the molecular formula C19H24F3N5O2Si and a molecular weight of 439.51 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanal.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanal
PubChem CID57478055
Molecular FormulaC19H24F3N5O2Si
Molecular Weight439.51 g/mol
Exact Mass439.17
IUPAC Name4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanal
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC=O)C(F)(F)F)c3)ncnc21
InChIInChI=1S/C19H24F3N5O2Si/c1-30(2,3)9-8-29-13-26-6-4-15-17(23-12-24-18(15)26)14-10-25-27(11-14)16(5-7-28)19(20,21)22/h4,6-7,10-12,16H,5,8-9,13H2,1-3H3
InChIKeySJBACJJYGDPUES-UHFFFAOYSA-N
XLogP4.30
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanal?
The IUPAC name of 4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanal (CID 57478055) is 4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanal.
What is the SMILES notation for 4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanal?
The canonical SMILES for 4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanal is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC=O)C(F)(F)F)c3)ncnc21.
What is the InChIKey of 4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanal?
The InChIKey is SJBACJJYGDPUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O2Si/c1-30(2,3)9-8-29-13-26-6-4-15-17(23-12-24-18(15)26)14-10-25-27(11-14)16(5-7-28)19(20,21)22/h4,6-7,10-12,16H,5,8-9,13H2,1-3H3.
What are the key properties of 4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanal?
4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanal has a molecular weight of 439.51 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanal is sourced from PubChem (CID 57478055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).