tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-triethylsilyloxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate

C37H50F2N4O6Si — CID 142503984

IUPACtert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-triethylsilyloxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCC[Si](CC)(CC)O[C@@H]1CCN(C(=O)C2(c3ccc(OC)cc3)CCC(F)(F)CC2)[C@H]1C(=O)Nc1ccc2c(ccn2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C37H50F2N4O6Si/c1-8-50(9-2,10-3)49-29-18-24-43(33(45)36(19-21-37(38,39)22-20-36)25-11-13-26(47-7)14-12-25)31(29)32(44)41-30-16-15-28-27(40-30)17-23-42(28)34(46)48-35(4,5)6/h11-17,23,29,31H,8-10,18-22,24H2,1-7H3,(H,40,41,44)/t29-,31-/m1/s1
InChIKeyXBNCVWNMWZFRQB-BVRKHOPBSA-N
MW712.91 g/mol
LogP7.91
Rot. Bonds10

About tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-triethylsilyloxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate

tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-triethylsilyloxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 142503984) has the molecular formula C37H50F2N4O6Si and a molecular weight of 712.91 g/mol. Its IUPAC name is tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-triethylsilyloxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-triethylsilyloxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID142503984
Molecular FormulaC37H50F2N4O6Si
Molecular Weight712.91 g/mol
Exact Mass712.35
IUPAC Nametert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-triethylsilyloxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCC[Si](CC)(CC)O[C@@H]1CCN(C(=O)C2(c3ccc(OC)cc3)CCC(F)(F)CC2)[C@H]1C(=O)Nc1ccc2c(ccn2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C37H50F2N4O6Si/c1-8-50(9-2,10-3)49-29-18-24-43(33(45)36(19-21-37(38,39)22-20-36)25-11-13-26(47-7)14-12-25)31(29)32(44)41-30-16-15-28-27(40-30)17-23-42(28)34(46)48-35(4,5)6/h11-17,23,29,31H,8-10,18-22,24H2,1-7H3,(H,40,41,44)/t29-,31-/m1/s1
InChIKeyXBNCVWNMWZFRQB-BVRKHOPBSA-N
XLogP7.91
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.91
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-triethylsilyloxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-triethylsilyloxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-triethylsilyloxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate (CID 142503984) is tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-triethylsilyloxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-triethylsilyloxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-triethylsilyloxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate is CC[Si](CC)(CC)O[C@@H]1CCN(C(=O)C2(c3ccc(OC)cc3)CCC(F)(F)CC2)[C@H]1C(=O)Nc1ccc2c(ccn2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-triethylsilyloxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is XBNCVWNMWZFRQB-BVRKHOPBSA-N. The full InChI is InChI=1S/C37H50F2N4O6Si/c1-8-50(9-2,10-3)49-29-18-24-43(33(45)36(19-21-37(38,39)22-20-36)25-11-13-26(47-7)14-12-25)31(29)32(44)41-30-16-15-28-27(40-30)17-23-42(28)34(46)48-35(4,5)6/h11-17,23,29,31H,8-10,18-22,24H2,1-7H3,(H,40,41,44)/t29-,31-/m1/s1.
What are the key properties of tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-triethylsilyloxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate?
tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-triethylsilyloxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 712.91 g/mol, XLogP of 7.91, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-triethylsilyloxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 142503984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).