tert-butyl N-[1-[2-[[6-[5-[1-[butoxysulfanyl(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 163278229

IUPACtert-butyl N-[1-[2-[[6-[5-[1-[butoxysulfanyl(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
SMILESCCCCOSN(CC)C(C)c1cnc(OC)c(-c2cn3ncnc3c(OCCOCCC(CCC(C)(F)F)NC(=O)OC(C)(C)C)n2)c1
InChIInChI=1S/C33H51F2N7O6S/c1-9-11-15-47-49-42(10-2)23(3)24-19-26(29(44-8)36-20-24)27-21-41-28(37-22-38-41)30(40-27)46-18-17-45-16-13-25(12-14-33(7,34)35)39-31(43)48-32(4,5)6/h19-23,25H,9-18H2,1-8H3,(H,39,43)
InChIKeyCWHBEMWNQJCMTR-UHFFFAOYSA-N
MW711.88 g/mol
LogP7.07
Rot. Bonds21

About tert-butyl N-[1-[2-[[6-[5-[1-[butoxysulfanyl(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-[1-[butoxysulfanyl(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 163278229) 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-[1-[butoxysulfanyl(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-[1-[butoxysulfanyl(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 CID163278229
Molecular FormulaC33H51F2N7O6S
Molecular Weight711.88 g/mol
Exact Mass711.36
IUPAC Nametert-butyl N-[1-[2-[[6-[5-[1-[butoxysulfanyl(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
SMILESCCCCOSN(CC)C(C)c1cnc(OC)c(-c2cn3ncnc3c(OCCOCCC(CCC(C)(F)F)NC(=O)OC(C)(C)C)n2)c1
InChIInChI=1S/C33H51F2N7O6S/c1-9-11-15-47-49-42(10-2)23(3)24-19-26(29(44-8)36-20-24)27-21-41-28(37-22-38-41)30(40-27)46-18-17-45-16-13-25(12-14-33(7,34)35)39-31(43)48-32(4,5)6/h19-23,25H,9-18H2,1-8H3,(H,39,43)
InChIKeyCWHBEMWNQJCMTR-UHFFFAOYSA-N
XLogP7.07
TPSA134.46 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.88
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[2-[[6-[5-[1-[butoxysulfanyl(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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Related Compounds

(7R,11S)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-14,17-dioxa-5,8,10,19,20,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),20,22-heptaen-9-one
CID 163278998
(7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,19,20,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),20,22-heptaen-9-one
CID 163279041
1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
CID 164536645
(7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-13,17-dioxa-5,8,10,19,20,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),20,22-heptaen-9-one
CID 168281665
N-[6-(6-amino-5-ethoxy-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]acetamide
CID 59251850
N-[6-[6-amino-5-(2-methoxyethoxy)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide
CID 59252083
1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]ethyl]urea
CID 164536352
WO2022094012, Example 6B
CID 166177995
tert-butyl [2-({2-[1-(4-ethoxy-2,6-difluorobenzyl)-1H-indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl}oxy)ethyl]carbamate
CID 86732469
4-[[4-(2,2-Difluoroethoxy)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
CID 170657388
1-[6-(5,6-Dimethoxy-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]-3-(2-pyridin-3-yloxyethyl)urea
CID 176288758
WO2022094012, Example 6A
CID 166177994

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[6-[5-[1-[butoxysulfanyl(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-[1-[butoxysulfanyl(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 163278229) is tert-butyl N-[1-[2-[[6-[5-[1-[butoxysulfanyl(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-[1-[butoxysulfanyl(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-[1-[butoxysulfanyl(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 CCCCOSN(CC)C(C)c1cnc(OC)c(-c2cn3ncnc3c(OCCOCCC(CCC(C)(F)F)NC(=O)OC(C)(C)C)n2)c1.
What is the InChIKey of tert-butyl N-[1-[2-[[6-[5-[1-[butoxysulfanyl(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 CWHBEMWNQJCMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51F2N7O6S/c1-9-11-15-47-49-42(10-2)23(3)24-19-26(29(44-8)36-20-24)27-21-41-28(37-22-38-41)30(40-27)46-18-17-45-16-13-25(12-14-33(7,34)35)39-31(43)48-32(4,5)6/h19-23,25H,9-18H2,1-8H3,(H,39,43).
What are the key properties of tert-butyl N-[1-[2-[[6-[5-[1-[butoxysulfanyl(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-[1-[butoxysulfanyl(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 7.07, 21 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[[6-[5-[1-[butoxysulfanyl(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 163278229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).