tert-butyl 4-[3-[[4-[[(2R)-1-(benzenesulfonyl)-4-morpholin-4-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpiperidine-1-carboxylate

C37H51F3N8O9S3 — CID 86667200

IUPACtert-butyl 4-[3-[[4-[[(2R)-1-(benzenesulfonyl)-4-morpholin-4-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpiperidine-1-carboxylate
SMILESCC1CC(N2CCn3c(nnc3NS(=O)(=O)c3ccc(N[C@H](CCN4CCOCC4)CS(=O)(=O)c4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)C2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C37H51F3N8O9S3/c1-26-22-28(13-15-47(26)35(49)57-36(2,3)4)46-16-17-48-33(24-46)42-43-34(48)44-60(54,55)30-10-11-31(32(23-30)59(52,53)37(38,39)40)41-27(12-14-45-18-20-56-21-19-45)25-58(50,51)29-8-6-5-7-9-29/h5-11,23,26-28,41H,12-22,24-25H2,1-4H3,(H,43,44)/t26?,27-,28?/m1/s1
InChIKeyMSEOWCFJCAQELL-QBYNGQAISA-N
MW905.06 g/mol
LogP3.95
Rot. Bonds13

About tert-butyl 4-[3-[[4-[[(2R)-1-(benzenesulfonyl)-4-morpholin-4-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpiperidine-1-carboxylate

tert-butyl 4-[3-[[4-[[(2R)-1-(benzenesulfonyl)-4-morpholin-4-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpiperidine-1-carboxylate (PubChem CID 86667200) has the molecular formula C37H51F3N8O9S3 and a molecular weight of 905.06 g/mol. Its IUPAC name is tert-butyl 4-[3-[[4-[[(2R)-1-(benzenesulfonyl)-4-morpholin-4-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[4-[[(2R)-1-(benzenesulfonyl)-4-morpholin-4-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpiperidine-1-carboxylate
PubChem CID86667200
Molecular FormulaC37H51F3N8O9S3
Molecular Weight905.06 g/mol
Exact Mass904.29
IUPAC Nametert-butyl 4-[3-[[4-[[(2R)-1-(benzenesulfonyl)-4-morpholin-4-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpiperidine-1-carboxylate
SMILESCC1CC(N2CCn3c(nnc3NS(=O)(=O)c3ccc(N[C@H](CCN4CCOCC4)CS(=O)(=O)c4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)C2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C37H51F3N8O9S3/c1-26-22-28(13-15-47(26)35(49)57-36(2,3)4)46-16-17-48-33(24-46)42-43-34(48)44-60(54,55)30-10-11-31(32(23-30)59(52,53)37(38,39)40)41-27(12-14-45-18-20-56-21-19-45)25-58(50,51)29-8-6-5-7-9-29/h5-11,23,26-28,41H,12-22,24-25H2,1-4H3,(H,43,44)/t26?,27-,28?/m1/s1
InChIKeyMSEOWCFJCAQELL-QBYNGQAISA-N
XLogP3.95
TPSA202.44 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.06
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze tert-butyl 4-[3-[[4-[[(2R)-1-(benzenesulfonyl)-4-morpholin-4-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[4-[[(2R)-1-(benzenesulfonyl)-4-morpholin-4-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[4-[[(2R)-1-(benzenesulfonyl)-4-morpholin-4-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpiperidine-1-carboxylate (CID 86667200) is tert-butyl 4-[3-[[4-[[(2R)-1-(benzenesulfonyl)-4-morpholin-4-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[4-[[(2R)-1-(benzenesulfonyl)-4-morpholin-4-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[4-[[(2R)-1-(benzenesulfonyl)-4-morpholin-4-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpiperidine-1-carboxylate is CC1CC(N2CCn3c(nnc3NS(=O)(=O)c3ccc(N[C@H](CCN4CCOCC4)CS(=O)(=O)c4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)C2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[3-[[4-[[(2R)-1-(benzenesulfonyl)-4-morpholin-4-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpiperidine-1-carboxylate?
The InChIKey is MSEOWCFJCAQELL-QBYNGQAISA-N. The full InChI is InChI=1S/C37H51F3N8O9S3/c1-26-22-28(13-15-47(26)35(49)57-36(2,3)4)46-16-17-48-33(24-46)42-43-34(48)44-60(54,55)30-10-11-31(32(23-30)59(52,53)37(38,39)40)41-27(12-14-45-18-20-56-21-19-45)25-58(50,51)29-8-6-5-7-9-29/h5-11,23,26-28,41H,12-22,24-25H2,1-4H3,(H,43,44)/t26?,27-,28?/m1/s1.
What are the key properties of tert-butyl 4-[3-[[4-[[(2R)-1-(benzenesulfonyl)-4-morpholin-4-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpiperidine-1-carboxylate?
tert-butyl 4-[3-[[4-[[(2R)-1-(benzenesulfonyl)-4-morpholin-4-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpiperidine-1-carboxylate has a molecular weight of 905.06 g/mol, XLogP of 3.95, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[4-[[(2R)-1-(benzenesulfonyl)-4-morpholin-4-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 86667200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).