tert-butyl N-[6-[2-oxo-2-[[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-2-pyridinyl]carbamate

C31H33F3N8O5S — CID 90165802

IUPACtert-butyl N-[6-[2-oxo-2-[[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4cccc(OC(F)(F)F)c4)nn3)s2)n1
InChIInChI=1S/C31H33F3N8O5S/c1-30(2,3)47-29(45)37-23-12-7-10-21(35-23)18-26(44)38-28-42-41-27(48-28)13-5-4-9-20-14-15-24(40-39-20)36-25(43)17-19-8-6-11-22(16-19)46-31(32,33)34/h6-8,10-12,14-16H,4-5,9,13,17-18H2,1-3H3,(H,35,37,45)(H,36,40,43)(H,38,42,44)
InChIKeyGTBLMEKCKSPWPW-UHFFFAOYSA-N
MW686.72 g/mol
LogP5.90
Rot. Bonds13

About tert-butyl N-[6-[2-oxo-2-[[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-2-pyridinyl]carbamate

tert-butyl N-[6-[2-oxo-2-[[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-2-pyridinyl]carbamate (PubChem CID 90165802) has the molecular formula C31H33F3N8O5S and a molecular weight of 686.72 g/mol. Its IUPAC name is tert-butyl N-[6-[2-oxo-2-[[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[2-oxo-2-[[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-2-pyridinyl]carbamate
PubChem CID90165802
Molecular FormulaC31H33F3N8O5S
Molecular Weight686.72 g/mol
Exact Mass686.22
IUPAC Nametert-butyl N-[6-[2-oxo-2-[[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4cccc(OC(F)(F)F)c4)nn3)s2)n1
InChIInChI=1S/C31H33F3N8O5S/c1-30(2,3)47-29(45)37-23-12-7-10-21(35-23)18-26(44)38-28-42-41-27(48-28)13-5-4-9-20-14-15-24(40-39-20)36-25(43)17-19-8-6-11-22(16-19)46-31(32,33)34/h6-8,10-12,14-16H,4-5,9,13,17-18H2,1-3H3,(H,35,37,45)(H,36,40,43)(H,38,42,44)
InChIKeyGTBLMEKCKSPWPW-UHFFFAOYSA-N
XLogP5.90
TPSA170.21 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.72
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[6-[2-oxo-2-[[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-2-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[2-oxo-2-[[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[2-oxo-2-[[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-2-pyridinyl]carbamate (CID 90165802) is tert-butyl N-[6-[2-oxo-2-[[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[2-oxo-2-[[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[2-oxo-2-[[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4cccc(OC(F)(F)F)c4)nn3)s2)n1.
What is the InChIKey of tert-butyl N-[6-[2-oxo-2-[[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-2-pyridinyl]carbamate?
The InChIKey is GTBLMEKCKSPWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N8O5S/c1-30(2,3)47-29(45)37-23-12-7-10-21(35-23)18-26(44)38-28-42-41-27(48-28)13-5-4-9-20-14-15-24(40-39-20)36-25(43)17-19-8-6-11-22(16-19)46-31(32,33)34/h6-8,10-12,14-16H,4-5,9,13,17-18H2,1-3H3,(H,35,37,45)(H,36,40,43)(H,38,42,44).
What are the key properties of tert-butyl N-[6-[2-oxo-2-[[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-2-pyridinyl]carbamate?
tert-butyl N-[6-[2-oxo-2-[[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-2-pyridinyl]carbamate has a molecular weight of 686.72 g/mol, XLogP of 5.90, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[2-oxo-2-[[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 90165802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).