tert-butyl 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

C45H66F2N12O6SSi2 — CID 87237814

IUPACtert-butyl 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
SMILESCC(C)(C)OC(=O)N1CC(CF)(n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)C1.CCS(=O)(=O)N1CC(CF)(n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)C1
InChIInChI=1S/C24H35FN6O3Si.C21H31FN6O3SSi/c1-23(2,3)34-22(32)30-14-24(13-25,15-30)31-12-18(11-28-31)20-19-7-8-29(21(19)27-16-26-20)17-33-9-10-35(4,5)6;1-5-32(29,30)27-13-21(12-22,14-27)28-11-17(10-25-28)19-18-6-7-26(20(18)24-15-23-19)16-31-8-9-33(2,3)4/h7-8,11-12,16H,9-10,13-15,17H2,1-6H3;6-7,10-11,15H,5,8-9,12-14,16H2,1-4H3
InChIKeyFMSMSJSKYSOXKR-UHFFFAOYSA-N
MW997.34 g/mol
LogP7.46
Rot. Bonds18

About tert-butyl 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

tert-butyl 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (PubChem CID 87237814) has the molecular formula C45H66F2N12O6SSi2 and a molecular weight of 997.34 g/mol. Its IUPAC name is tert-butyl 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Nametert-butyl 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
PubChem CID87237814
Molecular FormulaC45H66F2N12O6SSi2
Molecular Weight997.34 g/mol
Exact Mass996.45
IUPAC Nametert-butyl 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
SMILESCC(C)(C)OC(=O)N1CC(CF)(n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)C1.CCS(=O)(=O)N1CC(CF)(n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)C1
InChIInChI=1S/C24H35FN6O3Si.C21H31FN6O3SSi/c1-23(2,3)34-22(32)30-14-24(13-25,15-30)31-12-18(11-28-31)20-19-7-8-29(21(19)27-16-26-20)17-33-9-10-35(4,5)6;1-5-32(29,30)27-13-21(12-22,14-27)28-11-17(10-25-28)19-18-6-7-26(20(18)24-15-23-19)16-31-8-9-33(2,3)4/h7-8,11-12,16H,9-10,13-15,17H2,1-6H3;6-7,10-11,15H,5,8-9,12-14,16H2,1-4H3
InChIKeyFMSMSJSKYSOXKR-UHFFFAOYSA-N
XLogP7.46
TPSA182.44 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.34
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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 tert-butyl 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of tert-butyl 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (CID 87237814) is tert-butyl 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for tert-butyl 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for tert-butyl 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is CC(C)(C)OC(=O)N1CC(CF)(n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)C1.CCS(=O)(=O)N1CC(CF)(n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)C1.
What is the InChIKey of tert-butyl 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is FMSMSJSKYSOXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN6O3Si.C21H31FN6O3SSi/c1-23(2,3)34-22(32)30-14-24(13-25,15-30)31-12-18(11-28-31)20-19-7-8-29(21(19)27-16-26-20)17-33-9-10-35(4,5)6;1-5-32(29,30)27-13-21(12-22,14-27)28-11-17(10-25-28)19-18-6-7-26(20(18)24-15-23-19)16-31-8-9-33(2,3)4/h7-8,11-12,16H,9-10,13-15,17H2,1-6H3;6-7,10-11,15H,5,8-9,12-14,16H2,1-4H3.
What are the key properties of tert-butyl 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
tert-butyl 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 997.34 g/mol, XLogP of 7.46, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 87237814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).