(3R,4R)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylic acid

C18H26ClFN4O4Si — CID 175080170

IUPAC(3R,4R)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylic acid
SMILESC[Si](C)(C)CCOCn1ccc2c(O[C@@H]3CN(C(=O)O)CC[C@H]3F)nc(Cl)nc21
InChIInChI=1S/C18H26ClFN4O4Si/c1-29(2,3)9-8-27-11-24-6-4-12-15(24)21-17(19)22-16(12)28-14-10-23(18(25)26)7-5-13(14)20/h4,6,13-14H,5,7-11H2,1-3H3,(H,25,26)/t13-,14-/m1/s1
InChIKeyKTDXHEDZZHWAHT-ZIAGYGMSSA-N
MW444.97 g/mol
LogP3.87
Rot. Bonds7

About (3R,4R)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylic acid

(3R,4R)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylic acid (PubChem CID 175080170) has the molecular formula C18H26ClFN4O4Si and a molecular weight of 444.97 g/mol. Its IUPAC name is (3R,4R)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylic acid
PubChem CID175080170
Molecular FormulaC18H26ClFN4O4Si
Molecular Weight444.97 g/mol
Exact Mass444.14
IUPAC Name(3R,4R)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylic acid
SMILESC[Si](C)(C)CCOCn1ccc2c(O[C@@H]3CN(C(=O)O)CC[C@H]3F)nc(Cl)nc21
InChIInChI=1S/C18H26ClFN4O4Si/c1-29(2,3)9-8-27-11-24-6-4-12-15(24)21-17(19)22-16(12)28-14-10-23(18(25)26)7-5-13(14)20/h4,6,13-14H,5,7-11H2,1-3H3,(H,25,26)/t13-,14-/m1/s1
InChIKeyKTDXHEDZZHWAHT-ZIAGYGMSSA-N
XLogP3.87
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4R)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylic acid (CID 175080170) is (3R,4R)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylic acid is C[Si](C)(C)CCOCn1ccc2c(O[C@@H]3CN(C(=O)O)CC[C@H]3F)nc(Cl)nc21.
What is the InChIKey of (3R,4R)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylic acid?
The InChIKey is KTDXHEDZZHWAHT-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H26ClFN4O4Si/c1-29(2,3)9-8-27-11-24-6-4-12-15(24)21-17(19)22-16(12)28-14-10-23(18(25)26)7-5-13(14)20/h4,6,13-14H,5,7-11H2,1-3H3,(H,25,26)/t13-,14-/m1/s1.
What are the key properties of (3R,4R)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylic acid?
(3R,4R)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylic acid has a molecular weight of 444.97 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 175080170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).