[6-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate

C34H41F3N10O4Si — CID 58431357

IUPAC[6-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate
SMILESCC(=O)OCc1cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6c5ccn6COCC[Si](C)(C)C)cn4)C3)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C34H41F3N10O4Si/c1-23(48)51-18-25-15-28(43-32(42-25)34(35,36)37)31(49)44-10-5-26(6-11-44)46-19-33(20-46,8-9-38)47-17-24(16-41-47)29-27-7-12-45(30(27)40-21-39-29)22-50-13-14-52(2,3)4/h7,12,15-17,21,26H,5-6,8,10-11,13-14,18-20,22H2,1-4H3
InChIKeyNUSVLHYBRZEZLH-UHFFFAOYSA-N
MW738.85 g/mol
LogP4.71
Rot. Bonds12

About [6-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate

[6-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate (PubChem CID 58431357) has the molecular formula C34H41F3N10O4Si and a molecular weight of 738.85 g/mol. Its IUPAC name is [6-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate.

Molecular Properties

Compound Name[6-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate
PubChem CID58431357
Molecular FormulaC34H41F3N10O4Si
Molecular Weight738.85 g/mol
Exact Mass738.30
IUPAC Name[6-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate
SMILESCC(=O)OCc1cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6c5ccn6COCC[Si](C)(C)C)cn4)C3)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C34H41F3N10O4Si/c1-23(48)51-18-25-15-28(43-32(42-25)34(35,36)37)31(49)44-10-5-26(6-11-44)46-19-33(20-46,8-9-38)47-17-24(16-41-47)29-27-7-12-45(30(27)40-21-39-29)22-50-13-14-52(2,3)4/h7,12,15-17,21,26H,5-6,8,10-11,13-14,18-20,22H2,1-4H3
InChIKeyNUSVLHYBRZEZLH-UHFFFAOYSA-N
XLogP4.71
TPSA157.18 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.85
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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 [6-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate?
The IUPAC name of [6-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate (CID 58431357) is [6-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate.
What is the SMILES notation for [6-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate?
The canonical SMILES for [6-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate is CC(=O)OCc1cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6c5ccn6COCC[Si](C)(C)C)cn4)C3)CC2)nc(C(F)(F)F)n1.
What is the InChIKey of [6-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate?
The InChIKey is NUSVLHYBRZEZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3N10O4Si/c1-23(48)51-18-25-15-28(43-32(42-25)34(35,36)37)31(49)44-10-5-26(6-11-44)46-19-33(20-46,8-9-38)47-17-24(16-41-47)29-27-7-12-45(30(27)40-21-39-29)22-50-13-14-52(2,3)4/h7,12,15-17,21,26H,5-6,8,10-11,13-14,18-20,22H2,1-4H3.
What are the key properties of [6-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate?
[6-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate has a molecular weight of 738.85 g/mol, XLogP of 4.71, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate is sourced from PubChem (CID 58431357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).