3-[(2R)-2-[(1R,2S)-2-(4-chlorophenyl)-2-(3-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carbonyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyridazin-4-one

C30H37ClFN3O4Si — CID 157116820

IUPAC3-[(2R)-2-[(1R,2S)-2-(4-chlorophenyl)-2-(3-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carbonyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyridazin-4-one
SMILESCc1cn(COCC[Si](C)(C)C)nc(C(=O)N2CCC[C@@H]2[C@H](O)[C@@H](c2ccc(Cl)cc2)c2cccc(F)c2)c1=O
InChIInChI=1S/C30H37ClFN3O4Si/c1-20-18-34(19-39-15-16-40(2,3)4)33-27(28(20)36)30(38)35-14-6-9-25(35)29(37)26(21-10-12-23(31)13-11-21)22-7-5-8-24(32)17-22/h5,7-8,10-13,17-18,25-26,29,37H,6,9,14-16,19H2,1-4H3/t25-,26+,29+/m1/s1
InChIKeyVEWUFZRPAOFJEE-ALTZYDRJSA-N
MW586.18 g/mol
LogP5.45
Rot. Bonds10

About 3-[(2R)-2-[(1R,2S)-2-(4-chlorophenyl)-2-(3-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carbonyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyridazin-4-one

3-[(2R)-2-[(1R,2S)-2-(4-chlorophenyl)-2-(3-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carbonyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyridazin-4-one (PubChem CID 157116820) has the molecular formula C30H37ClFN3O4Si and a molecular weight of 586.18 g/mol. Its IUPAC name is 3-[(2R)-2-[(1R,2S)-2-(4-chlorophenyl)-2-(3-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carbonyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[(2R)-2-[(1R,2S)-2-(4-chlorophenyl)-2-(3-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carbonyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyridazin-4-one
PubChem CID157116820
Molecular FormulaC30H37ClFN3O4Si
Molecular Weight586.18 g/mol
Exact Mass585.22
IUPAC Name3-[(2R)-2-[(1R,2S)-2-(4-chlorophenyl)-2-(3-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carbonyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyridazin-4-one
SMILESCc1cn(COCC[Si](C)(C)C)nc(C(=O)N2CCC[C@@H]2[C@H](O)[C@@H](c2ccc(Cl)cc2)c2cccc(F)c2)c1=O
InChIInChI=1S/C30H37ClFN3O4Si/c1-20-18-34(19-39-15-16-40(2,3)4)33-27(28(20)36)30(38)35-14-6-9-25(35)29(37)26(21-10-12-23(31)13-11-21)22-7-5-8-24(32)17-22/h5,7-8,10-13,17-18,25-26,29,37H,6,9,14-16,19H2,1-4H3/t25-,26+,29+/m1/s1
InChIKeyVEWUFZRPAOFJEE-ALTZYDRJSA-N
XLogP5.45
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.18
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[(1R,2S)-2-(4-chlorophenyl)-2-(3-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carbonyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyridazin-4-one?
The IUPAC name of 3-[(2R)-2-[(1R,2S)-2-(4-chlorophenyl)-2-(3-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carbonyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyridazin-4-one (CID 157116820) is 3-[(2R)-2-[(1R,2S)-2-(4-chlorophenyl)-2-(3-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carbonyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyridazin-4-one.
What is the SMILES notation for 3-[(2R)-2-[(1R,2S)-2-(4-chlorophenyl)-2-(3-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carbonyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyridazin-4-one?
The canonical SMILES for 3-[(2R)-2-[(1R,2S)-2-(4-chlorophenyl)-2-(3-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carbonyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyridazin-4-one is Cc1cn(COCC[Si](C)(C)C)nc(C(=O)N2CCC[C@@H]2[C@H](O)[C@@H](c2ccc(Cl)cc2)c2cccc(F)c2)c1=O.
What is the InChIKey of 3-[(2R)-2-[(1R,2S)-2-(4-chlorophenyl)-2-(3-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carbonyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyridazin-4-one?
The InChIKey is VEWUFZRPAOFJEE-ALTZYDRJSA-N. The full InChI is InChI=1S/C30H37ClFN3O4Si/c1-20-18-34(19-39-15-16-40(2,3)4)33-27(28(20)36)30(38)35-14-6-9-25(35)29(37)26(21-10-12-23(31)13-11-21)22-7-5-8-24(32)17-22/h5,7-8,10-13,17-18,25-26,29,37H,6,9,14-16,19H2,1-4H3/t25-,26+,29+/m1/s1.
What are the key properties of 3-[(2R)-2-[(1R,2S)-2-(4-chlorophenyl)-2-(3-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carbonyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyridazin-4-one?
3-[(2R)-2-[(1R,2S)-2-(4-chlorophenyl)-2-(3-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carbonyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyridazin-4-one has a molecular weight of 586.18 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[(1R,2S)-2-(4-chlorophenyl)-2-(3-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carbonyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyridazin-4-one is sourced from PubChem (CID 157116820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).