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

C19H23F3N6OSi — CID 57478054

IUPAC(3R)-4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@H](CC#N)C(F)(F)F)c3)ncnc21
InChIInChI=1S/C19H23F3N6OSi/c1-30(2,3)9-8-29-13-27-7-5-15-17(24-12-25-18(15)27)14-10-26-28(11-14)16(4-6-23)19(20,21)22/h5,7,10-12,16H,4,8-9,13H2,1-3H3/t16-/m1/s1
InChIKeyCYLQGXNZAAKONL-MRXNPFEDSA-N
MW436.51 g/mol
LogP4.62
Rot. Bonds8

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

(3R)-4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile (PubChem CID 57478054) has the molecular formula C19H23F3N6OSi and a molecular weight of 436.51 g/mol. Its IUPAC name is (3R)-4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile.

Molecular Properties

Compound Name(3R)-4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
PubChem CID57478054
Molecular FormulaC19H23F3N6OSi
Molecular Weight436.51 g/mol
Exact Mass436.17
IUPAC Name(3R)-4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@H](CC#N)C(F)(F)F)c3)ncnc21
InChIInChI=1S/C19H23F3N6OSi/c1-30(2,3)9-8-29-13-27-7-5-15-17(24-12-25-18(15)27)14-10-26-28(11-14)16(4-6-23)19(20,21)22/h5,7,10-12,16H,4,8-9,13H2,1-3H3/t16-/m1/s1
InChIKeyCYLQGXNZAAKONL-MRXNPFEDSA-N
XLogP4.62
TPSA81.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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 (3R)-4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
The IUPAC name of (3R)-4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile (CID 57478054) is (3R)-4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile.
What is the SMILES notation for (3R)-4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
The canonical SMILES for (3R)-4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@H](CC#N)C(F)(F)F)c3)ncnc21.
What is the InChIKey of (3R)-4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
The InChIKey is CYLQGXNZAAKONL-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23F3N6OSi/c1-30(2,3)9-8-29-13-27-7-5-15-17(24-12-25-18(15)27)14-10-26-28(11-14)16(4-6-23)19(20,21)22/h5,7,10-12,16H,4,8-9,13H2,1-3H3/t16-/m1/s1.
What are the key properties of (3R)-4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
(3R)-4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile has a molecular weight of 436.51 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile is sourced from PubChem (CID 57478054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).