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2,2-difluoroethyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate

C21H29F3N4O5S — CID 162782542

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2,2-difluoroethyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@H](NS(C)(=O)=O)[C@H](CO[C@H]2CC[C@@]3(c4ncc(F)cn4)C[C@H]3C2)N1C(=O)OCC(F)F
InChIInChI=1S/C21H29F3N4O5S/c1-12-5-16(27-34(2,30)31)17(28(12)20(29)33-11-18(23)24)10-32-15-3-4-21(7-13(21)6-15)19-25-8-14(22)9-26-19/h8-9,12-13,15-18,27H,3-7,10-11H2,1-2H3/t12-,13-,15+,16+,17+,21-/m1/s1
InChIKeyGNZDQBFRSFCYLY-VLYJQEFKSA-N
MW506.55 g/mol
LogP2.22
Rot. Bonds8

About 2,2-difluoroethyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate

2,2-difluoroethyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate (PubChem CID 162782542) has the molecular formula C21H29F3N4O5S and a molecular weight of 506.55 g/mol. Its IUPAC name is 2,2-difluoroethyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate
PubChem CID162782542
Molecular FormulaC21H29F3N4O5S
Molecular Weight506.55 g/mol
Exact Mass506.18
IUPAC Name2,2-difluoroethyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@H](NS(C)(=O)=O)[C@H](CO[C@H]2CC[C@@]3(c4ncc(F)cn4)C[C@H]3C2)N1C(=O)OCC(F)F
InChIInChI=1S/C21H29F3N4O5S/c1-12-5-16(27-34(2,30)31)17(28(12)20(29)33-11-18(23)24)10-32-15-3-4-21(7-13(21)6-15)19-25-8-14(22)9-26-19/h8-9,12-13,15-18,27H,3-7,10-11H2,1-2H3/t12-,13-,15+,16+,17+,21-/m1/s1
InChIKeyGNZDQBFRSFCYLY-VLYJQEFKSA-N
XLogP2.22
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,2-difluoroethyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate (CID 162782542) is 2,2-difluoroethyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate is C[C@@H]1C[C@H](NS(C)(=O)=O)[C@H](CO[C@H]2CC[C@@]3(c4ncc(F)cn4)C[C@H]3C2)N1C(=O)OCC(F)F.
What is the InChIKey of 2,2-difluoroethyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate?
The InChIKey is GNZDQBFRSFCYLY-VLYJQEFKSA-N. The full InChI is InChI=1S/C21H29F3N4O5S/c1-12-5-16(27-34(2,30)31)17(28(12)20(29)33-11-18(23)24)10-32-15-3-4-21(7-13(21)6-15)19-25-8-14(22)9-26-19/h8-9,12-13,15-18,27H,3-7,10-11H2,1-2H3/t12-,13-,15+,16+,17+,21-/m1/s1.
What are the key properties of 2,2-difluoroethyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate?
2,2-difluoroethyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate has a molecular weight of 506.55 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 162782542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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