2-methyl-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide

C28H41F6N7O4Si — CID 174227949

IUPAC2-methyl-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide
SMILESCC(CONC(=O)C(C)(C)C1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F
InChIInChI=1S/C28H41F6N7O4Si/c1-18(38-21-15-37-41(17-44-11-12-46(4,5)6)23(42)22(21)28(32,33)34)16-45-39-24(43)26(2,3)19-7-9-40(10-8-19)25-35-13-20(14-36-25)27(29,30)31/h13-15,18-19,38H,7-12,16-17H2,1-6H3,(H,39,43)
InChIKeyFLPFDSKYVDOAKQ-UHFFFAOYSA-N
MW681.75 g/mol
LogP5.17
Rot. Bonds13

About 2-methyl-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide

2-methyl-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide (PubChem CID 174227949) has the molecular formula C28H41F6N7O4Si and a molecular weight of 681.75 g/mol. Its IUPAC name is 2-methyl-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide
PubChem CID174227949
Molecular FormulaC28H41F6N7O4Si
Molecular Weight681.75 g/mol
Exact Mass681.29
IUPAC Name2-methyl-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide
SMILESCC(CONC(=O)C(C)(C)C1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F
InChIInChI=1S/C28H41F6N7O4Si/c1-18(38-21-15-37-41(17-44-11-12-46(4,5)6)23(42)22(21)28(32,33)34)16-45-39-24(43)26(2,3)19-7-9-40(10-8-19)25-35-13-20(14-36-25)27(29,30)31/h13-15,18-19,38H,7-12,16-17H2,1-6H3,(H,39,43)
InChIKeyFLPFDSKYVDOAKQ-UHFFFAOYSA-N
XLogP5.17
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.75
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide?
The IUPAC name of 2-methyl-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide (CID 174227949) is 2-methyl-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide.
What is the SMILES notation for 2-methyl-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide?
The canonical SMILES for 2-methyl-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide is CC(CONC(=O)C(C)(C)C1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F.
What is the InChIKey of 2-methyl-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide?
The InChIKey is FLPFDSKYVDOAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41F6N7O4Si/c1-18(38-21-15-37-41(17-44-11-12-46(4,5)6)23(42)22(21)28(32,33)34)16-45-39-24(43)26(2,3)19-7-9-40(10-8-19)25-35-13-20(14-36-25)27(29,30)31/h13-15,18-19,38H,7-12,16-17H2,1-6H3,(H,39,43).
What are the key properties of 2-methyl-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide?
2-methyl-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide has a molecular weight of 681.75 g/mol, XLogP of 5.17, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide is sourced from PubChem (CID 174227949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).