2-[1-[1-(3-fluorobenzoyl)-2-methylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C33H41FN8O2Si — CID 67391151

IUPAC2-[1-[1-(3-fluorobenzoyl)-2-methylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCC1CC(N2CC(CC#N)(n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)CCN1C(=O)c1cccc(F)c1
InChIInChI=1S/C33H41FN8O2Si/c1-24-16-28(8-13-41(24)32(43)25-6-5-7-27(34)17-25)40-20-33(21-40,10-11-35)42-19-26(18-38-42)30-29-9-12-39(31(29)37-22-36-30)23-44-14-15-45(2,3)4/h5-7,9,12,17-19,22,24,28H,8,10,13-16,20-21,23H2,1-4H3
InChIKeyCYFGYUXRXWUJRZ-UHFFFAOYSA-N
MW628.83 g/mol
LogP5.36
Rot. Bonds10

About 2-[1-[1-(3-fluorobenzoyl)-2-methylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[1-(3-fluorobenzoyl)-2-methylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67391151) has the molecular formula C33H41FN8O2Si and a molecular weight of 628.83 g/mol. Its IUPAC name is 2-[1-[1-(3-fluorobenzoyl)-2-methylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[1-(3-fluorobenzoyl)-2-methylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID67391151
Molecular FormulaC33H41FN8O2Si
Molecular Weight628.83 g/mol
Exact Mass628.31
IUPAC Name2-[1-[1-(3-fluorobenzoyl)-2-methylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCC1CC(N2CC(CC#N)(n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)CCN1C(=O)c1cccc(F)c1
InChIInChI=1S/C33H41FN8O2Si/c1-24-16-28(8-13-41(24)32(43)25-6-5-7-27(34)17-25)40-20-33(21-40,10-11-35)42-19-26(18-38-42)30-29-9-12-39(31(29)37-22-36-30)23-44-14-15-45(2,3)4/h5-7,9,12,17-19,22,24,28H,8,10,13-16,20-21,23H2,1-4H3
InChIKeyCYFGYUXRXWUJRZ-UHFFFAOYSA-N
XLogP5.36
TPSA105.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.83
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 2-[1-[1-(3-fluorobenzoyl)-2-methylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[1-(3-fluorobenzoyl)-2-methylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67391151) is 2-[1-[1-(3-fluorobenzoyl)-2-methylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[1-(3-fluorobenzoyl)-2-methylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[1-(3-fluorobenzoyl)-2-methylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is CC1CC(N2CC(CC#N)(n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)CCN1C(=O)c1cccc(F)c1.
What is the InChIKey of 2-[1-[1-(3-fluorobenzoyl)-2-methylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is CYFGYUXRXWUJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN8O2Si/c1-24-16-28(8-13-41(24)32(43)25-6-5-7-27(34)17-25)40-20-33(21-40,10-11-35)42-19-26(18-38-42)30-29-9-12-39(31(29)37-22-36-30)23-44-14-15-45(2,3)4/h5-7,9,12,17-19,22,24,28H,8,10,13-16,20-21,23H2,1-4H3.
What are the key properties of 2-[1-[1-(3-fluorobenzoyl)-2-methylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[1-(3-fluorobenzoyl)-2-methylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 628.83 g/mol, XLogP of 5.36, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(3-fluorobenzoyl)-2-methylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 67391151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).