4-[[3-[1-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(7-ethylsulfonyloxyheptoxy)-3-methyl-4-oxopyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid

C36H49F3N6O9S2 — CID 170309742

IUPAC4-[[3-[1-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(7-ethylsulfonyloxyheptoxy)-3-methyl-4-oxopyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid
SMILESCCS(=O)(=O)OCCCCCCCOc1nc(N2CCS(=O)(=O)CC2)cc2c(NC(C)c3cccc(C(F)(F)C4CCN(C(=O)O)CC4)c3F)nn(C)c(=O)c12
InChIInChI=1S/C36H49F3N6O9S2/c1-4-56(51,52)54-20-9-7-5-6-8-19-53-33-30-27(23-29(41-33)44-17-21-55(49,50)22-18-44)32(42-43(3)34(30)46)40-24(2)26-11-10-12-28(31(26)37)36(38,39)25-13-15-45(16-14-25)35(47)48/h10-12,23-25H,4-9,13-22H2,1-3H3,(H,40,42)(H,47,48)
InChIKeyXWSAAUCJXREQTR-UHFFFAOYSA-N
MW830.95 g/mol
LogP5.05
Rot. Bonds17

About 4-[[3-[1-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(7-ethylsulfonyloxyheptoxy)-3-methyl-4-oxopyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid

4-[[3-[1-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(7-ethylsulfonyloxyheptoxy)-3-methyl-4-oxopyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid (PubChem CID 170309742) has the molecular formula C36H49F3N6O9S2 and a molecular weight of 830.95 g/mol. Its IUPAC name is 4-[[3-[1-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(7-ethylsulfonyloxyheptoxy)-3-methyl-4-oxopyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[1-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(7-ethylsulfonyloxyheptoxy)-3-methyl-4-oxopyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid
PubChem CID170309742
Molecular FormulaC36H49F3N6O9S2
Molecular Weight830.95 g/mol
Exact Mass830.30
IUPAC Name4-[[3-[1-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(7-ethylsulfonyloxyheptoxy)-3-methyl-4-oxopyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid
SMILESCCS(=O)(=O)OCCCCCCCOc1nc(N2CCS(=O)(=O)CC2)cc2c(NC(C)c3cccc(C(F)(F)C4CCN(C(=O)O)CC4)c3F)nn(C)c(=O)c12
InChIInChI=1S/C36H49F3N6O9S2/c1-4-56(51,52)54-20-9-7-5-6-8-19-53-33-30-27(23-29(41-33)44-17-21-55(49,50)22-18-44)32(42-43(3)34(30)46)40-24(2)26-11-10-12-28(31(26)37)36(38,39)25-13-15-45(16-14-25)35(47)48/h10-12,23-25H,4-9,13-22H2,1-3H3,(H,40,42)(H,47,48)
InChIKeyXWSAAUCJXREQTR-UHFFFAOYSA-N
XLogP5.05
TPSA190.33 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.95
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-[[3-[1-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(7-ethylsulfonyloxyheptoxy)-3-methyl-4-oxopyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-[[3-[(1R)-1-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-5-octoxy-4-oxopyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylate
CID 174192511
4-[[3-[1-[[8-[6-(1,3-dioxolan-2-yl)hexyl]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid
CID 170308212
4-[3-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-3,3-difluoropropyl]piperidine-1-carboxylic acid
CID 170308053
N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxypyrido[2,3-d]pyrimidin-4-amine
CID 164918342
4-[2-[3-[(1R)-1-[[6-(4-cyano-1,1-dioxothian-4-yl)-8-[5-(1,3-dioxolan-2-yl)pentyl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]piperidine-1-carboxylic acid
CID 170308179
7-[4-[1-[3-[difluoro(piperidin-4-yl)methyl]-2-fluorophenyl]ethylamino]-6-(4-methylsulfonylpiperazin-1-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]heptanal
CID 170309744
6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-1-methylquinazolin-2-one
CID 163257212
4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxy-1H-pyrido[2,3-d]pyrimidin-2-one
CID 163257722
N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 164919329
7-[4-[1-[3-[difluoro(piperidin-4-yl)methyl]-2-fluorophenyl]ethylamino]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]heptanal
CID 170309843
tert-butyl 4-[difluoro-[2-fluoro-3-[(1R)-1-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylate
CID 169313932
1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-7-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]pyrido[3,4-d]pyridazin-4-one
CID 163257219

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(7-ethylsulfonyloxyheptoxy)-3-methyl-4-oxopyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[3-[1-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(7-ethylsulfonyloxyheptoxy)-3-methyl-4-oxopyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid (CID 170309742) is 4-[[3-[1-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(7-ethylsulfonyloxyheptoxy)-3-methyl-4-oxopyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[3-[1-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(7-ethylsulfonyloxyheptoxy)-3-methyl-4-oxopyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[3-[1-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(7-ethylsulfonyloxyheptoxy)-3-methyl-4-oxopyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid is CCS(=O)(=O)OCCCCCCCOc1nc(N2CCS(=O)(=O)CC2)cc2c(NC(C)c3cccc(C(F)(F)C4CCN(C(=O)O)CC4)c3F)nn(C)c(=O)c12.
What is the InChIKey of 4-[[3-[1-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(7-ethylsulfonyloxyheptoxy)-3-methyl-4-oxopyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid?
The InChIKey is XWSAAUCJXREQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49F3N6O9S2/c1-4-56(51,52)54-20-9-7-5-6-8-19-53-33-30-27(23-29(41-33)44-17-21-55(49,50)22-18-44)32(42-43(3)34(30)46)40-24(2)26-11-10-12-28(31(26)37)36(38,39)25-13-15-45(16-14-25)35(47)48/h10-12,23-25H,4-9,13-22H2,1-3H3,(H,40,42)(H,47,48).
What are the key properties of 4-[[3-[1-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(7-ethylsulfonyloxyheptoxy)-3-methyl-4-oxopyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid?
4-[[3-[1-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(7-ethylsulfonyloxyheptoxy)-3-methyl-4-oxopyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid has a molecular weight of 830.95 g/mol, XLogP of 5.05, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(7-ethylsulfonyloxyheptoxy)-3-methyl-4-oxopyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 170309742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).