tert-butyl N-[2-[3-chloro-4-fluoro-2-[1-[7-formyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C33H46ClFN4O8Si — CID 140762117

IUPACtert-butyl N-[2-[3-chloro-4-fluoro-2-[1-[7-formyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(Oc1cnc2c(n1)c(C=O)cn2COCC[Si](C)(C)C)c1c(OCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc(F)c1Cl
InChIInChI=1S/C33H46ClFN4O8Si/c1-21(45-25-17-36-29-28(37-25)22(19-40)18-38(29)20-43-15-16-48(8,9)10)26-24(12-11-23(35)27(26)34)44-14-13-39(30(41)46-32(2,3)4)31(42)47-33(5,6)7/h11-12,17-19,21H,13-16,20H2,1-10H3
InChIKeyXDTZMEZMYSKNFG-UHFFFAOYSA-N
MW709.29 g/mol
LogP8.04
Rot. Bonds13

About tert-butyl N-[2-[3-chloro-4-fluoro-2-[1-[7-formyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[2-[3-chloro-4-fluoro-2-[1-[7-formyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 140762117) has the molecular formula C33H46ClFN4O8Si and a molecular weight of 709.29 g/mol. Its IUPAC name is tert-butyl N-[2-[3-chloro-4-fluoro-2-[1-[7-formyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-chloro-4-fluoro-2-[1-[7-formyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID140762117
Molecular FormulaC33H46ClFN4O8Si
Molecular Weight709.29 g/mol
Exact Mass708.28
IUPAC Nametert-butyl N-[2-[3-chloro-4-fluoro-2-[1-[7-formyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(Oc1cnc2c(n1)c(C=O)cn2COCC[Si](C)(C)C)c1c(OCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc(F)c1Cl
InChIInChI=1S/C33H46ClFN4O8Si/c1-21(45-25-17-36-29-28(37-25)22(19-40)18-38(29)20-43-15-16-48(8,9)10)26-24(12-11-23(35)27(26)34)44-14-13-39(30(41)46-32(2,3)4)31(42)47-33(5,6)7/h11-12,17-19,21H,13-16,20H2,1-10H3
InChIKeyXDTZMEZMYSKNFG-UHFFFAOYSA-N
XLogP8.04
TPSA131.31 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.29
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 N-[2-[3-chloro-4-fluoro-2-[1-[7-formyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-chloro-4-fluoro-2-[1-[7-formyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 140762117) is tert-butyl N-[2-[3-chloro-4-fluoro-2-[1-[7-formyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-chloro-4-fluoro-2-[1-[7-formyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-chloro-4-fluoro-2-[1-[7-formyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(Oc1cnc2c(n1)c(C=O)cn2COCC[Si](C)(C)C)c1c(OCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc(F)c1Cl.
What is the InChIKey of tert-butyl N-[2-[3-chloro-4-fluoro-2-[1-[7-formyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is XDTZMEZMYSKNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46ClFN4O8Si/c1-21(45-25-17-36-29-28(37-25)22(19-40)18-38(29)20-43-15-16-48(8,9)10)26-24(12-11-23(35)27(26)34)44-14-13-39(30(41)46-32(2,3)4)31(42)47-33(5,6)7/h11-12,17-19,21H,13-16,20H2,1-10H3.
What are the key properties of tert-butyl N-[2-[3-chloro-4-fluoro-2-[1-[7-formyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[2-[3-chloro-4-fluoro-2-[1-[7-formyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 709.29 g/mol, XLogP of 8.04, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-chloro-4-fluoro-2-[1-[7-formyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 140762117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).