[1-[1-(1-benzyl-4-oxo-5-phenylmethoxypyridazine-3-carbonyl)pyrrolidin-2-yl]-2-(4-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate

C39H35F4N3O6S — CID 155434268

IUPAC[1-[1-(1-benzyl-4-oxo-5-phenylmethoxypyridazine-3-carbonyl)pyrrolidin-2-yl]-2-(4-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate
SMILESCS(=O)(=O)OC(C(c1ccc(F)cc1)c1cccc(C(F)(F)F)c1)C1CCCN1C(=O)c1nn(Cc2ccccc2)cc(OCc2ccccc2)c1=O
InChIInChI=1S/C39H35F4N3O6S/c1-53(49,50)52-37(34(28-17-19-31(40)20-18-28)29-14-8-15-30(22-29)39(41,42)43)32-16-9-21-46(32)38(48)35-36(47)33(51-25-27-12-6-3-7-13-27)24-45(44-35)23-26-10-4-2-5-11-26/h2-8,10-15,17-20,22,24,32,34,37H,9,16,21,23,25H2,1H3
InChIKeyITFUDBBNEARYAI-UHFFFAOYSA-N
MW749.78 g/mol
LogP6.81
Rot. Bonds12

About [1-[1-(1-benzyl-4-oxo-5-phenylmethoxypyridazine-3-carbonyl)pyrrolidin-2-yl]-2-(4-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate

[1-[1-(1-benzyl-4-oxo-5-phenylmethoxypyridazine-3-carbonyl)pyrrolidin-2-yl]-2-(4-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate (PubChem CID 155434268) has the molecular formula C39H35F4N3O6S and a molecular weight of 749.78 g/mol. Its IUPAC name is [1-[1-(1-benzyl-4-oxo-5-phenylmethoxypyridazine-3-carbonyl)pyrrolidin-2-yl]-2-(4-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate.

Molecular Properties

Compound Name[1-[1-(1-benzyl-4-oxo-5-phenylmethoxypyridazine-3-carbonyl)pyrrolidin-2-yl]-2-(4-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate
PubChem CID155434268
Molecular FormulaC39H35F4N3O6S
Molecular Weight749.78 g/mol
Exact Mass749.22
IUPAC Name[1-[1-(1-benzyl-4-oxo-5-phenylmethoxypyridazine-3-carbonyl)pyrrolidin-2-yl]-2-(4-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate
SMILESCS(=O)(=O)OC(C(c1ccc(F)cc1)c1cccc(C(F)(F)F)c1)C1CCCN1C(=O)c1nn(Cc2ccccc2)cc(OCc2ccccc2)c1=O
InChIInChI=1S/C39H35F4N3O6S/c1-53(49,50)52-37(34(28-17-19-31(40)20-18-28)29-14-8-15-30(22-29)39(41,42)43)32-16-9-21-46(32)38(48)35-36(47)33(51-25-27-12-6-3-7-13-27)24-45(44-35)23-26-10-4-2-5-11-26/h2-8,10-15,17-20,22,24,32,34,37H,9,16,21,23,25H2,1H3
InChIKeyITFUDBBNEARYAI-UHFFFAOYSA-N
XLogP6.81
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.78
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [1-[1-(1-benzyl-4-oxo-5-phenylmethoxypyridazine-3-carbonyl)pyrrolidin-2-yl]-2-(4-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-[(2R)-2-(1-hydroxy-2,2-diphenylethyl)pyrrolidine-1-carbonyl]-5-phenylmethoxypyridazin-4-one
CID 134282094
[2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate;hydrochloride
CID 155434307
benzyl (2R)-2-[(1R,2R)-2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate
CID 155656442
4-oxo-5-phenylmethoxy-N-(1,1,1-trifluorobutan-2-yl)-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide
CID 123487258
tert-butyl 2-[(1S,2S)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylate
CID 175178356
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
1-[(2-phenylmethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3968285
N-(1-benzylpiperidin-3-yl)-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 55655458
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3874488
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5028549
1-[(2-ethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5179597
1-[(2-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 4533135

Frequently Asked Questions

What is the IUPAC name of [1-[1-(1-benzyl-4-oxo-5-phenylmethoxypyridazine-3-carbonyl)pyrrolidin-2-yl]-2-(4-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate?
The IUPAC name of [1-[1-(1-benzyl-4-oxo-5-phenylmethoxypyridazine-3-carbonyl)pyrrolidin-2-yl]-2-(4-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate (CID 155434268) is [1-[1-(1-benzyl-4-oxo-5-phenylmethoxypyridazine-3-carbonyl)pyrrolidin-2-yl]-2-(4-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate.
What is the SMILES notation for [1-[1-(1-benzyl-4-oxo-5-phenylmethoxypyridazine-3-carbonyl)pyrrolidin-2-yl]-2-(4-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate?
The canonical SMILES for [1-[1-(1-benzyl-4-oxo-5-phenylmethoxypyridazine-3-carbonyl)pyrrolidin-2-yl]-2-(4-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate is CS(=O)(=O)OC(C(c1ccc(F)cc1)c1cccc(C(F)(F)F)c1)C1CCCN1C(=O)c1nn(Cc2ccccc2)cc(OCc2ccccc2)c1=O.
What is the InChIKey of [1-[1-(1-benzyl-4-oxo-5-phenylmethoxypyridazine-3-carbonyl)pyrrolidin-2-yl]-2-(4-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate?
The InChIKey is ITFUDBBNEARYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35F4N3O6S/c1-53(49,50)52-37(34(28-17-19-31(40)20-18-28)29-14-8-15-30(22-29)39(41,42)43)32-16-9-21-46(32)38(48)35-36(47)33(51-25-27-12-6-3-7-13-27)24-45(44-35)23-26-10-4-2-5-11-26/h2-8,10-15,17-20,22,24,32,34,37H,9,16,21,23,25H2,1H3.
What are the key properties of [1-[1-(1-benzyl-4-oxo-5-phenylmethoxypyridazine-3-carbonyl)pyrrolidin-2-yl]-2-(4-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate?
[1-[1-(1-benzyl-4-oxo-5-phenylmethoxypyridazine-3-carbonyl)pyrrolidin-2-yl]-2-(4-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate has a molecular weight of 749.78 g/mol, XLogP of 6.81, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(1-benzyl-4-oxo-5-phenylmethoxypyridazine-3-carbonyl)pyrrolidin-2-yl]-2-(4-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate is sourced from PubChem (CID 155434268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).