methyl (2R,3S,5S)-5-(difluoromethyl)-3-(difluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate

C20H25F5N4O5S — CID 162782396

IUPACmethyl (2R,3S,5S)-5-(difluoromethyl)-3-(difluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C(F)F)C[C@H](NS(=O)(=O)C(F)F)[C@@H]1CO[C@H]1CC[C@@]2(c3ncc(F)cn3)C[C@H]2C1
InChIInChI=1S/C20H25F5N4O5S/c1-33-19(30)29-14(16(22)23)5-13(28-35(31,32)18(24)25)15(29)9-34-12-2-3-20(6-10(20)4-12)17-26-7-11(21)8-27-17/h7-8,10,12-16,18,28H,2-6,9H2,1H3/t10-,12+,13+,14+,15+,20-/m1/s1
InChIKeyUJCVHPWURSEKRM-RVIYIAJVSA-N
MW528.50 g/mol
LogP2.43
Rot. Bonds8

About methyl (2R,3S,5S)-5-(difluoromethyl)-3-(difluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate

methyl (2R,3S,5S)-5-(difluoromethyl)-3-(difluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 162782396) has the molecular formula C20H25F5N4O5S and a molecular weight of 528.50 g/mol. Its IUPAC name is methyl (2R,3S,5S)-5-(difluoromethyl)-3-(difluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5S)-5-(difluoromethyl)-3-(difluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID162782396
Molecular FormulaC20H25F5N4O5S
Molecular Weight528.50 g/mol
Exact Mass528.15
IUPAC Namemethyl (2R,3S,5S)-5-(difluoromethyl)-3-(difluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C(F)F)C[C@H](NS(=O)(=O)C(F)F)[C@@H]1CO[C@H]1CC[C@@]2(c3ncc(F)cn3)C[C@H]2C1
InChIInChI=1S/C20H25F5N4O5S/c1-33-19(30)29-14(16(22)23)5-13(28-35(31,32)18(24)25)15(29)9-34-12-2-3-20(6-10(20)4-12)17-26-7-11(21)8-27-17/h7-8,10,12-16,18,28H,2-6,9H2,1H3/t10-,12+,13+,14+,15+,20-/m1/s1
InChIKeyUJCVHPWURSEKRM-RVIYIAJVSA-N
XLogP2.43
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3S,5S)-5-(difluoromethyl)-3-(difluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5S)-5-(difluoromethyl)-3-(difluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S,5S)-5-(difluoromethyl)-3-(difluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate (CID 162782396) is methyl (2R,3S,5S)-5-(difluoromethyl)-3-(difluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,5S)-5-(difluoromethyl)-3-(difluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S,5S)-5-(difluoromethyl)-3-(difluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate is COC(=O)N1[C@H](C(F)F)C[C@H](NS(=O)(=O)C(F)F)[C@@H]1CO[C@H]1CC[C@@]2(c3ncc(F)cn3)C[C@H]2C1.
What is the InChIKey of methyl (2R,3S,5S)-5-(difluoromethyl)-3-(difluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is UJCVHPWURSEKRM-RVIYIAJVSA-N. The full InChI is InChI=1S/C20H25F5N4O5S/c1-33-19(30)29-14(16(22)23)5-13(28-35(31,32)18(24)25)15(29)9-34-12-2-3-20(6-10(20)4-12)17-26-7-11(21)8-27-17/h7-8,10,12-16,18,28H,2-6,9H2,1H3/t10-,12+,13+,14+,15+,20-/m1/s1.
What are the key properties of methyl (2R,3S,5S)-5-(difluoromethyl)-3-(difluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate?
methyl (2R,3S,5S)-5-(difluoromethyl)-3-(difluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 528.50 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,5S)-5-(difluoromethyl)-3-(difluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162782396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).