tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-[3-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropyl]carbamate

C31H44F3N7O6Si — CID 153446870

IUPACtert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-[3-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCOc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F)CC(=O)N1CCN(c2ccc(C#N)cn2)CC1
InChIInChI=1S/C31H44F3N7O6Si/c1-30(2,3)47-29(44)40(21-26(42)39-13-11-38(12-14-39)25-9-8-23(18-35)19-36-25)10-7-15-46-24-20-37-41(22-45-16-17-48(4,5)6)28(43)27(24)31(32,33)34/h8-9,19-20H,7,10-17,21-22H2,1-6H3
InChIKeyQRYNLJXPFYYATM-UHFFFAOYSA-N
MW695.82 g/mol
LogP4.20
Rot. Bonds13

About tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-[3-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropyl]carbamate

tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-[3-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropyl]carbamate (PubChem CID 153446870) has the molecular formula C31H44F3N7O6Si and a molecular weight of 695.82 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-[3-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-[3-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropyl]carbamate
PubChem CID153446870
Molecular FormulaC31H44F3N7O6Si
Molecular Weight695.82 g/mol
Exact Mass695.31
IUPAC Nametert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-[3-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCOc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F)CC(=O)N1CCN(c2ccc(C#N)cn2)CC1
InChIInChI=1S/C31H44F3N7O6Si/c1-30(2,3)47-29(44)40(21-26(42)39-13-11-38(12-14-39)25-9-8-23(18-35)19-36-25)10-7-15-46-24-20-37-41(22-45-16-17-48(4,5)6)28(43)27(24)31(32,33)34/h8-9,19-20H,7,10-17,21-22H2,1-6H3
InChIKeyQRYNLJXPFYYATM-UHFFFAOYSA-N
XLogP4.20
TPSA143.12 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.82
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[3-[1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropan-2-yloxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 150545794
2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate
CID 153446866
tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate
CID 171493631
3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide
CID 153446860
5-[[5-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
CID 151208733
ethane;6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 153358105
5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propoxy]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
CID 151558911
6-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 56817691
5-[1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yloxy]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
CID 153446863
6-[4-[2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146218056
6-[4-[2-[(2S,5R)-5-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146219387
6-[4-[2-[2-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146219715

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-[3-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-[3-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropyl]carbamate (CID 153446870) is tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-[3-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-[3-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-[3-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropyl]carbamate is CC(C)(C)OC(=O)N(CCCOc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F)CC(=O)N1CCN(c2ccc(C#N)cn2)CC1.
What is the InChIKey of tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-[3-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropyl]carbamate?
The InChIKey is QRYNLJXPFYYATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44F3N7O6Si/c1-30(2,3)47-29(44)40(21-26(42)39-13-11-38(12-14-39)25-9-8-23(18-35)19-36-25)10-7-15-46-24-20-37-41(22-45-16-17-48(4,5)6)28(43)27(24)31(32,33)34/h8-9,19-20H,7,10-17,21-22H2,1-6H3.
What are the key properties of tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-[3-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropyl]carbamate?
tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-[3-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropyl]carbamate has a molecular weight of 695.82 g/mol, XLogP of 4.20, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-[3-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropyl]carbamate is sourced from PubChem (CID 153446870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).