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

C39H55F3N6O6S — CID 174192511

IUPACtert-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
SMILESCCCCCCCCOc1nc(N2CCS(=O)(=O)CC2)cc2c(N[C@H](C)c3cccc(C(F)(F)C4CCN(C(=O)OC(C)(C)C)CC4)c3F)nn(C)c(=O)c12
InChIInChI=1S/C39H55F3N6O6S/c1-7-8-9-10-11-12-22-53-35-32-29(25-31(44-35)47-20-23-55(51,52)24-21-47)34(45-46(6)36(32)49)43-26(2)28-14-13-15-30(33(28)40)39(41,42)27-16-18-48(19-17-27)37(50)54-38(3,4)5/h13-15,25-27H,7-12,16-24H2,1-6H3,(H,43,45)/t26-/m1/s1
InChIKeyZMDLDQDELZBJJQ-AREMUKBSSA-N
MW792.97 g/mol
LogP7.35
Rot. Bonds14

About 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

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 (PubChem CID 174192511) has the molecular formula C39H55F3N6O6S and a molecular weight of 792.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID174192511
Molecular FormulaC39H55F3N6O6S
Molecular Weight792.97 g/mol
Exact Mass792.39
IUPAC Nametert-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
SMILESCCCCCCCCOc1nc(N2CCS(=O)(=O)CC2)cc2c(N[C@H](C)c3cccc(C(F)(F)C4CCN(C(=O)OC(C)(C)C)CC4)c3F)nn(C)c(=O)c12
InChIInChI=1S/C39H55F3N6O6S/c1-7-8-9-10-11-12-22-53-35-32-29(25-31(44-35)47-20-23-55(51,52)24-21-47)34(45-46(6)36(32)49)43-26(2)28-14-13-15-30(33(28)40)39(41,42)27-16-18-48(19-17-27)37(50)54-38(3,4)5/h13-15,25-27H,7-12,16-24H2,1-6H3,(H,43,45)/t26-/m1/s1
InChIKeyZMDLDQDELZBJJQ-AREMUKBSSA-N
XLogP7.35
TPSA135.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.97
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
tert-butyl 4-[[3-[(1R)-1-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-8-(6-methoxy-7-oxoheptyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylate
CID 170936216
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
tert-butyl 2-[6-cyclopropyl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,7-dioxopyrido[3,4-d]pyridazin-8-yl]pyrrolidine-1-carboxylate
CID 174223713
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-[[(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
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
tert-butyl 3-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]azetidine-1-carboxylate
CID 170398745
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
tert-butyl (3S)-3-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]oxypyrrolidine-1-carboxylate
CID 162452456
tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 164918596

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCOc1nc(N2CCS(=O)(=O)CC2)cc2c(N[C@H](C)c3cccc(C(F)(F)C4CCN(C(=O)OC(C)(C)C)CC4)c3F)nn(C)c(=O)c12.
What is the InChIKey of 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?
The InChIKey is ZMDLDQDELZBJJQ-AREMUKBSSA-N. The full InChI is InChI=1S/C39H55F3N6O6S/c1-7-8-9-10-11-12-22-53-35-32-29(25-31(44-35)47-20-23-55(51,52)24-21-47)34(45-46(6)36(32)49)43-26(2)28-14-13-15-30(33(28)40)39(41,42)27-16-18-48(19-17-27)37(50)54-38(3,4)5/h13-15,25-27H,7-12,16-24H2,1-6H3,(H,43,45)/t26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 792.97 g/mol, XLogP of 7.35, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174192511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).