tert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate

C37H47F3N6O5Si — CID 59026385

IUPACtert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate
SMILESCN(C)C1CCN(C(=O)c2cc(-c3cnc4c(c3)c(-c3ccccc3OC(F)(F)F)nn4COCC[Si](C)(C)C)ccc2NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C37H47F3N6O5Si/c1-36(2,3)51-35(48)42-30-14-13-24(19-28(30)34(47)45-16-15-26(22-45)44(4)5)25-20-29-32(27-11-9-10-12-31(27)50-37(38,39)40)43-46(33(29)41-21-25)23-49-17-18-52(6,7)8/h9-14,19-21,26H,15-18,22-23H2,1-8H3,(H,42,48)
InChIKeyHKZMTVUKTXXFRR-UHFFFAOYSA-N
MW740.90 g/mol
LogP8.10
Rot. Bonds11

About tert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate

tert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate (PubChem CID 59026385) has the molecular formula C37H47F3N6O5Si and a molecular weight of 740.90 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate
PubChem CID59026385
Molecular FormulaC37H47F3N6O5Si
Molecular Weight740.90 g/mol
Exact Mass740.33
IUPAC Nametert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate
SMILESCN(C)C1CCN(C(=O)c2cc(-c3cnc4c(c3)c(-c3ccccc3OC(F)(F)F)nn4COCC[Si](C)(C)C)ccc2NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C37H47F3N6O5Si/c1-36(2,3)51-35(48)42-30-14-13-24(19-28(30)34(47)45-16-15-26(22-45)44(4)5)25-20-29-32(27-11-9-10-12-31(27)50-37(38,39)40)43-46(33(29)41-21-25)23-49-17-18-52(6,7)8/h9-14,19-21,26H,15-18,22-23H2,1-8H3,(H,42,48)
InChIKeyHKZMTVUKTXXFRR-UHFFFAOYSA-N
XLogP8.10
TPSA111.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.90
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate (CID 59026385) is tert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate is CN(C)C1CCN(C(=O)c2cc(-c3cnc4c(c3)c(-c3ccccc3OC(F)(F)F)nn4COCC[Si](C)(C)C)ccc2NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate?
The InChIKey is HKZMTVUKTXXFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47F3N6O5Si/c1-36(2,3)51-35(48)42-30-14-13-24(19-28(30)34(47)45-16-15-26(22-45)44(4)5)25-20-29-32(27-11-9-10-12-31(27)50-37(38,39)40)43-46(33(29)41-21-25)23-49-17-18-52(6,7)8/h9-14,19-21,26H,15-18,22-23H2,1-8H3,(H,42,48).
What are the key properties of tert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate?
tert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate has a molecular weight of 740.90 g/mol, XLogP of 8.10, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate is sourced from PubChem (CID 59026385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).