2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide

C31H39F4N7O4Si — CID 170983027

IUPAC2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide
SMILESC[C@@H](CONC(=O)CC1=CCN(c2ncc(-c3ccccc3F)cn2)CC1)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F
InChIInChI=1S/C31H39F4N7O4Si/c1-21(39-26-18-38-42(20-45-13-14-47(2,3)4)29(44)28(26)31(33,34)35)19-46-40-27(43)15-22-9-11-41(12-10-22)30-36-16-23(17-37-30)24-7-5-6-8-25(24)32/h5-9,16-18,21,39H,10-15,19-20H2,1-4H3,(H,40,43)/t21-/m0/s1
InChIKeyQOYJIFKWBUBHIL-NRFANRHFSA-N
MW677.78 g/mol
LogP5.25
Rot. Bonds14

About 2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide

2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide (PubChem CID 170983027) has the molecular formula C31H39F4N7O4Si and a molecular weight of 677.78 g/mol. Its IUPAC name is 2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide.

Molecular Properties

Compound Name2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide
PubChem CID170983027
Molecular FormulaC31H39F4N7O4Si
Molecular Weight677.78 g/mol
Exact Mass677.28
IUPAC Name2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide
SMILESC[C@@H](CONC(=O)CC1=CCN(c2ncc(-c3ccccc3F)cn2)CC1)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F
InChIInChI=1S/C31H39F4N7O4Si/c1-21(39-26-18-38-42(20-45-13-14-47(2,3)4)29(44)28(26)31(33,34)35)19-46-40-27(43)15-22-9-11-41(12-10-22)30-36-16-23(17-37-30)24-7-5-6-8-25(24)32/h5-9,16-18,21,39H,10-15,19-20H2,1-4H3,(H,40,43)/t21-/m0/s1
InChIKeyQOYJIFKWBUBHIL-NRFANRHFSA-N
XLogP5.25
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.78
LogP ≤ 55.25
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': 'isolated_alkene', '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-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide?
The IUPAC name of 2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide (CID 170983027) is 2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide.
What is the SMILES notation for 2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide?
The canonical SMILES for 2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide is C[C@@H](CONC(=O)CC1=CCN(c2ncc(-c3ccccc3F)cn2)CC1)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F.
What is the InChIKey of 2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide?
The InChIKey is QOYJIFKWBUBHIL-NRFANRHFSA-N. The full InChI is InChI=1S/C31H39F4N7O4Si/c1-21(39-26-18-38-42(20-45-13-14-47(2,3)4)29(44)28(26)31(33,34)35)19-46-40-27(43)15-22-9-11-41(12-10-22)30-36-16-23(17-37-30)24-7-5-6-8-25(24)32/h5-9,16-18,21,39H,10-15,19-20H2,1-4H3,(H,40,43)/t21-/m0/s1.
What are the key properties of 2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide?
2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide has a molecular weight of 677.78 g/mol, XLogP of 5.25, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide is sourced from PubChem (CID 170983027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).