tert-butyl N-[1-[2-[[6-[5-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-yl]carbamate

C33H51F2N7O6S — CID 163278410

IUPACtert-butyl N-[1-[2-[[6-[5-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-yl]carbamate
SMILESCCN([C@H](C)c1cnc(OC)c(-c2cn3ncnc3c(OCCOCCC(CCC(C)(F)F)NC(=O)OC(C)(C)C)n2)c1)S(=O)C(C)(C)C
InChIInChI=1S/C33H51F2N7O6S/c1-11-42(49(44)32(6,7)8)22(2)23-18-25(28(45-10)36-19-23)26-20-41-27(37-21-38-41)29(40-26)47-17-16-46-15-13-24(12-14-33(9,34)35)39-30(43)48-31(3,4)5/h18-22,24H,11-17H2,1-10H3,(H,39,43)/t22-,24?,49?/m1/s1
InChIKeyOCBIBDXTVLETTM-WNKYKJTPSA-N
MW711.88 g/mol
LogP6.15
Rot. Bonds17

About tert-butyl N-[1-[2-[[6-[5-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-yl]carbamate

tert-butyl N-[1-[2-[[6-[5-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-yl]carbamate (PubChem CID 163278410) has the molecular formula C33H51F2N7O6S and a molecular weight of 711.88 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[6-[5-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[[6-[5-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-yl]carbamate
PubChem CID163278410
Molecular FormulaC33H51F2N7O6S
Molecular Weight711.88 g/mol
Exact Mass711.36
IUPAC Nametert-butyl N-[1-[2-[[6-[5-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-yl]carbamate
SMILESCCN([C@H](C)c1cnc(OC)c(-c2cn3ncnc3c(OCCOCCC(CCC(C)(F)F)NC(=O)OC(C)(C)C)n2)c1)S(=O)C(C)(C)C
InChIInChI=1S/C33H51F2N7O6S/c1-11-42(49(44)32(6,7)8)22(2)23-18-25(28(45-10)36-19-23)26-20-41-27(37-21-38-41)29(40-26)47-17-16-46-15-13-24(12-14-33(9,34)35)39-30(43)48-31(3,4)5/h18-22,24H,11-17H2,1-10H3,(H,39,43)/t22-,24?,49?/m1/s1
InChIKeyOCBIBDXTVLETTM-WNKYKJTPSA-N
XLogP6.15
TPSA142.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.88
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[2-[[6-[5-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[6-[5-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[[6-[5-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-yl]carbamate (CID 163278410) is tert-butyl N-[1-[2-[[6-[5-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[[6-[5-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[[6-[5-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-yl]carbamate is CCN([C@H](C)c1cnc(OC)c(-c2cn3ncnc3c(OCCOCCC(CCC(C)(F)F)NC(=O)OC(C)(C)C)n2)c1)S(=O)C(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[2-[[6-[5-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-yl]carbamate?
The InChIKey is OCBIBDXTVLETTM-WNKYKJTPSA-N. The full InChI is InChI=1S/C33H51F2N7O6S/c1-11-42(49(44)32(6,7)8)22(2)23-18-25(28(45-10)36-19-23)26-20-41-27(37-21-38-41)29(40-26)47-17-16-46-15-13-24(12-14-33(9,34)35)39-30(43)48-31(3,4)5/h18-22,24H,11-17H2,1-10H3,(H,39,43)/t22-,24?,49?/m1/s1.
What are the key properties of tert-butyl N-[1-[2-[[6-[5-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-yl]carbamate?
tert-butyl N-[1-[2-[[6-[5-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-yl]carbamate has a molecular weight of 711.88 g/mol, XLogP of 6.15, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[[6-[5-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-yl]carbamate is sourced from PubChem (CID 163278410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).