5-bromo-4-chloro-3,3-difluoro-1-(2-trimethylsilylethoxymethyl)indol-2-one;tert-butyl N-[(1S,5R)-8-[7-[4-chloro-3,3-difluoro-2-oxo-1-(2-trimethylsilylethoxymethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

C52H72BrCl2F4N7O7Si3 — CID 160594414

IUPAC5-bromo-4-chloro-3,3-difluoro-1-(2-trimethylsilylethoxymethyl)indol-2-one;tert-butyl N-[(1S,5R)-8-[7-[4-chloro-3,3-difluoro-2-oxo-1-(2-trimethylsilylethoxymethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C[C@H]2CC[C@@H](C1)N2c1cnc2c(-c3ccc4c(c3Cl)C(F)(F)C(=O)N4COCC[Si](C)(C)C)cn(COCC[Si](C)(C)C)c2n1.C[Si](C)(C)CCOCN1C(=O)C(F)(F)c2c1ccc(Br)c2Cl
InChIInChI=1S/C38H55ClF2N6O5Si2.C14H17BrClF2NO2Si/c1-37(2,3)52-36(49)43-24-18-25-10-11-26(19-24)47(25)30-20-42-33-28(21-45(34(33)44-30)22-50-14-16-53(4,5)6)27-12-13-29-31(32(27)39)38(40,41)35(48)46(29)23-51-15-17-54(7,8)9;1-22(2,3)7-6-21-8-19-10-5-4-9(15)12(16)11(10)14(17,18)13(19)20/h12-13,20-21,24-26H,10-11,14-19,22-23H2,1-9H3,(H,43,49);4-5H,6-8H2,1-3H3/t24?,25-,26+;
InChIKeyRDLCGGKBUIVRND-ILORMJBBSA-N
MW1218.25 g/mol
LogP13.69
Rot. Bonds18

About 5-bromo-4-chloro-3,3-difluoro-1-(2-trimethylsilylethoxymethyl)indol-2-one;tert-butyl N-[(1S,5R)-8-[7-[4-chloro-3,3-difluoro-2-oxo-1-(2-trimethylsilylethoxymethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

5-bromo-4-chloro-3,3-difluoro-1-(2-trimethylsilylethoxymethyl)indol-2-one;tert-butyl N-[(1S,5R)-8-[7-[4-chloro-3,3-difluoro-2-oxo-1-(2-trimethylsilylethoxymethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 160594414) has the molecular formula C52H72BrCl2F4N7O7Si3 and a molecular weight of 1218.25 g/mol. Its IUPAC name is 5-bromo-4-chloro-3,3-difluoro-1-(2-trimethylsilylethoxymethyl)indol-2-one;tert-butyl N-[(1S,5R)-8-[7-[4-chloro-3,3-difluoro-2-oxo-1-(2-trimethylsilylethoxymethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

Compound Name5-bromo-4-chloro-3,3-difluoro-1-(2-trimethylsilylethoxymethyl)indol-2-one;tert-butyl N-[(1S,5R)-8-[7-[4-chloro-3,3-difluoro-2-oxo-1-(2-trimethylsilylethoxymethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
PubChem CID160594414
Molecular FormulaC52H72BrCl2F4N7O7Si3
Molecular Weight1218.25 g/mol
Exact Mass1215.33
IUPAC Name5-bromo-4-chloro-3,3-difluoro-1-(2-trimethylsilylethoxymethyl)indol-2-one;tert-butyl N-[(1S,5R)-8-[7-[4-chloro-3,3-difluoro-2-oxo-1-(2-trimethylsilylethoxymethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C[C@H]2CC[C@@H](C1)N2c1cnc2c(-c3ccc4c(c3Cl)C(F)(F)C(=O)N4COCC[Si](C)(C)C)cn(COCC[Si](C)(C)C)c2n1.C[Si](C)(C)CCOCN1C(=O)C(F)(F)c2c1ccc(Br)c2Cl
InChIInChI=1S/C38H55ClF2N6O5Si2.C14H17BrClF2NO2Si/c1-37(2,3)52-36(49)43-24-18-25-10-11-26(19-24)47(25)30-20-42-33-28(21-45(34(33)44-30)22-50-14-16-53(4,5)6)27-12-13-29-31(32(27)39)38(40,41)35(48)46(29)23-51-15-17-54(7,8)9;1-22(2,3)7-6-21-8-19-10-5-4-9(15)12(16)11(10)14(17,18)13(19)20/h12-13,20-21,24-26H,10-11,14-19,22-23H2,1-9H3,(H,43,49);4-5H,6-8H2,1-3H3/t24?,25-,26+;
InChIKeyRDLCGGKBUIVRND-ILORMJBBSA-N
XLogP13.69
TPSA140.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001218.25
LogP ≤ 513.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-bromo-4-chloro-3,3-difluoro-1-(2-trimethylsilylethoxymethyl)indol-2-one;tert-butyl N-[(1S,5R)-8-[7-[4-chloro-3,3-difluoro-2-oxo-1-(2-trimethylsilylethoxymethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R,5S)-8-[7-(4-chloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 156674008
tert-butyl N-[8-[7-[4-chloro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 175800401
tert-butyl N-[8-[7-(5-chloro-2,3-dimethyl-4-oxoquinazolin-6-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 175800363
tert-butyl N-[8-[7-[4-chloro-2-[2-(dimethylamino)-2-oxoethyl]indazol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 175800402
tert-butyl N-[8-[7-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]indazol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 175800158
[8-[7-(3,4-dichloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
CID 175800374
tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate
CID 172719925
tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate
CID 155673229
tert-butyl N-[(1R,2S,3S,5S)-8-[7-(3,4-dichloro-2-methylindazol-5-yl)-2-(hydroxymethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 155673139
tert-butyl N-[(1R,2R,4S)-7-[5-(5-chloro-3-methoxyquinoxalin-6-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
CID 153396995
2-[[7-(4-chloro-2-methyl-2H-benzimidazol-5-yl)-3-(4,4-dimethylpiperidin-1-yl)pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane
CID 158580861
tert-butyl N-[(1R,2R,4S)-7-[5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
CID 166027254

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-3,3-difluoro-1-(2-trimethylsilylethoxymethyl)indol-2-one;tert-butyl N-[(1S,5R)-8-[7-[4-chloro-3,3-difluoro-2-oxo-1-(2-trimethylsilylethoxymethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The IUPAC name of 5-bromo-4-chloro-3,3-difluoro-1-(2-trimethylsilylethoxymethyl)indol-2-one;tert-butyl N-[(1S,5R)-8-[7-[4-chloro-3,3-difluoro-2-oxo-1-(2-trimethylsilylethoxymethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 160594414) is 5-bromo-4-chloro-3,3-difluoro-1-(2-trimethylsilylethoxymethyl)indol-2-one;tert-butyl N-[(1S,5R)-8-[7-[4-chloro-3,3-difluoro-2-oxo-1-(2-trimethylsilylethoxymethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.
What is the SMILES notation for 5-bromo-4-chloro-3,3-difluoro-1-(2-trimethylsilylethoxymethyl)indol-2-one;tert-butyl N-[(1S,5R)-8-[7-[4-chloro-3,3-difluoro-2-oxo-1-(2-trimethylsilylethoxymethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The canonical SMILES for 5-bromo-4-chloro-3,3-difluoro-1-(2-trimethylsilylethoxymethyl)indol-2-one;tert-butyl N-[(1S,5R)-8-[7-[4-chloro-3,3-difluoro-2-oxo-1-(2-trimethylsilylethoxymethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is CC(C)(C)OC(=O)NC1C[C@H]2CC[C@@H](C1)N2c1cnc2c(-c3ccc4c(c3Cl)C(F)(F)C(=O)N4COCC[Si](C)(C)C)cn(COCC[Si](C)(C)C)c2n1.C[Si](C)(C)CCOCN1C(=O)C(F)(F)c2c1ccc(Br)c2Cl.
What is the InChIKey of 5-bromo-4-chloro-3,3-difluoro-1-(2-trimethylsilylethoxymethyl)indol-2-one;tert-butyl N-[(1S,5R)-8-[7-[4-chloro-3,3-difluoro-2-oxo-1-(2-trimethylsilylethoxymethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The InChIKey is RDLCGGKBUIVRND-ILORMJBBSA-N. The full InChI is InChI=1S/C38H55ClF2N6O5Si2.C14H17BrClF2NO2Si/c1-37(2,3)52-36(49)43-24-18-25-10-11-26(19-24)47(25)30-20-42-33-28(21-45(34(33)44-30)22-50-14-16-53(4,5)6)27-12-13-29-31(32(27)39)38(40,41)35(48)46(29)23-51-15-17-54(7,8)9;1-22(2,3)7-6-21-8-19-10-5-4-9(15)12(16)11(10)14(17,18)13(19)20/h12-13,20-21,24-26H,10-11,14-19,22-23H2,1-9H3,(H,43,49);4-5H,6-8H2,1-3H3/t24?,25-,26+;.
What are the key properties of 5-bromo-4-chloro-3,3-difluoro-1-(2-trimethylsilylethoxymethyl)indol-2-one;tert-butyl N-[(1S,5R)-8-[7-[4-chloro-3,3-difluoro-2-oxo-1-(2-trimethylsilylethoxymethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
5-bromo-4-chloro-3,3-difluoro-1-(2-trimethylsilylethoxymethyl)indol-2-one;tert-butyl N-[(1S,5R)-8-[7-[4-chloro-3,3-difluoro-2-oxo-1-(2-trimethylsilylethoxymethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 1218.25 g/mol, XLogP of 13.69, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-3,3-difluoro-1-(2-trimethylsilylethoxymethyl)indol-2-one;tert-butyl N-[(1S,5R)-8-[7-[4-chloro-3,3-difluoro-2-oxo-1-(2-trimethylsilylethoxymethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 160594414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).