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

C33H44Cl2FN7O4Si — CID 155673139

IUPACtert-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
SMILESCn1nc2ccc(-c3cn(COCC[Si](C)(C)C)c4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](NC(=O)OC(C)(C)C)C6)c(CO)nc34)c(Cl)c2c1Cl
InChIInChI=1S/C33H44Cl2FN7O4Si/c1-33(2,3)47-32(45)38-22-14-18-8-11-24(27(22)36)43(18)30-23(16-44)37-28-20(15-42(31(28)39-30)17-46-12-13-48(5,6)7)19-9-10-21-25(26(19)34)29(35)41(4)40-21/h9-10,15,18,22,24,27,44H,8,11-14,16-17H2,1-7H3,(H,38,45)/t18-,22-,24+,27-/m0/s1
InChIKeyIMGXPCSBWJPEAM-CSEOLDMBSA-N
MW720.75 g/mol
LogP7.07
Rot. Bonds9

About 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

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 (PubChem CID 155673139) has the molecular formula C33H44Cl2FN7O4Si and a molecular weight of 720.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID155673139
Molecular FormulaC33H44Cl2FN7O4Si
Molecular Weight720.75 g/mol
Exact Mass719.26
IUPAC Nametert-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
SMILESCn1nc2ccc(-c3cn(COCC[Si](C)(C)C)c4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](NC(=O)OC(C)(C)C)C6)c(CO)nc34)c(Cl)c2c1Cl
InChIInChI=1S/C33H44Cl2FN7O4Si/c1-33(2,3)47-32(45)38-22-14-18-8-11-24(27(22)36)43(18)30-23(16-44)37-28-20(15-42(31(28)39-30)17-46-12-13-48(5,6)7)19-9-10-21-25(26(19)34)29(35)41(4)40-21/h9-10,15,18,22,24,27,44H,8,11-14,16-17H2,1-7H3,(H,38,45)/t18-,22-,24+,27-/m0/s1
InChIKeyIMGXPCSBWJPEAM-CSEOLDMBSA-N
XLogP7.07
TPSA119.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.75
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nc2ccc(-c3cn(COCC[Si](C)(C)C)c4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](NC(=O)OC(C)(C)C)C6)c(CO)nc34)c(Cl)c2c1Cl.
What is the InChIKey of 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?
The InChIKey is IMGXPCSBWJPEAM-CSEOLDMBSA-N. The full InChI is InChI=1S/C33H44Cl2FN7O4Si/c1-33(2,3)47-32(45)38-22-14-18-8-11-24(27(22)36)43(18)30-23(16-44)37-28-20(15-42(31(28)39-30)17-46-12-13-48(5,6)7)19-9-10-21-25(26(19)34)29(35)41(4)40-21/h9-10,15,18,22,24,27,44H,8,11-14,16-17H2,1-7H3,(H,38,45)/t18-,22-,24+,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 720.75 g/mol, XLogP of 7.07, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155673139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).