4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide

C32H39F3N10O2Si — CID 58431402

IUPAC4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(C5CCN(C(=O)Nc6ccncc6C(F)(F)F)CC5)C4)c3)ncnc21
InChIInChI=1S/C32H39F3N10O2Si/c1-48(2,3)15-14-47-22-43-13-7-25-28(38-21-39-29(25)43)23-16-40-45(18-23)31(8-9-36)19-44(20-31)24-5-11-42(12-6-24)30(46)41-27-4-10-37-17-26(27)32(33,34)35/h4,7,10,13,16-18,21,24H,5-6,8,11-12,14-15,19-20,22H2,1-3H3,(H,37,41,46)
InChIKeyOYNIJAYPXGNZDK-UHFFFAOYSA-N
MW680.81 g/mol
LogP5.64
Rot. Bonds10

About 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide

4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide (PubChem CID 58431402) has the molecular formula C32H39F3N10O2Si and a molecular weight of 680.81 g/mol. Its IUPAC name is 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide
PubChem CID58431402
Molecular FormulaC32H39F3N10O2Si
Molecular Weight680.81 g/mol
Exact Mass680.30
IUPAC Name4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(C5CCN(C(=O)Nc6ccncc6C(F)(F)F)CC5)C4)c3)ncnc21
InChIInChI=1S/C32H39F3N10O2Si/c1-48(2,3)15-14-47-22-43-13-7-25-28(38-21-39-29(25)43)23-16-40-45(18-23)31(8-9-36)19-44(20-31)24-5-11-42(12-6-24)30(46)41-27-4-10-37-17-26(27)32(33,34)35/h4,7,10,13,16-18,21,24H,5-6,8,11-12,14-15,19-20,22H2,1-3H3,(H,37,41,46)
InChIKeyOYNIJAYPXGNZDK-UHFFFAOYSA-N
XLogP5.64
TPSA130.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.81
LogP ≤ 55.64
H-Bond Donors ≤ 51
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': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide?
The IUPAC name of 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide (CID 58431402) is 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(C5CCN(C(=O)Nc6ccncc6C(F)(F)F)CC5)C4)c3)ncnc21.
What is the InChIKey of 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide?
The InChIKey is OYNIJAYPXGNZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N10O2Si/c1-48(2,3)15-14-47-22-43-13-7-25-28(38-21-39-29(25)43)23-16-40-45(18-23)31(8-9-36)19-44(20-31)24-5-11-42(12-6-24)30(46)41-27-4-10-37-17-26(27)32(33,34)35/h4,7,10,13,16-18,21,24H,5-6,8,11-12,14-15,19-20,22H2,1-3H3,(H,37,41,46).
What are the key properties of 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide?
4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide has a molecular weight of 680.81 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide is sourced from PubChem (CID 58431402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).