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(2,2-difluorocyclopropyl)methyl (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

C23H31F3N4O5S — CID 162782442

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

IUPAC(2,2-difluorocyclopropyl)methyl (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)OCC1CC1(F)F
InChIInChI=1S/C23H31F3N4O5S/c1-13-5-18(29-36(2,32)33)19(30(13)21(31)35-11-15-8-23(15,25)26)12-34-17-3-4-22(7-14(22)6-17)20-27-9-16(24)10-28-20/h9-10,13-15,17-19,29H,3-8,11-12H2,1-2H3/t13-,14-,15?,17+,18+,19+,22-/m1/s1
InChIKeyILZONWZVMDGNFW-GMJDPTTISA-N
MW532.59 g/mol
LogP2.61
Rot. Bonds8

About (2,2-difluorocyclopropyl)methyl (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-difluorocyclopropyl)methyl (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 162782442) has the molecular formula C23H31F3N4O5S and a molecular weight of 532.59 g/mol. Its IUPAC name is (2,2-difluorocyclopropyl)methyl (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 Name(2,2-difluorocyclopropyl)methyl (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 CID162782442
Molecular FormulaC23H31F3N4O5S
Molecular Weight532.59 g/mol
Exact Mass532.20
IUPAC Name(2,2-difluorocyclopropyl)methyl (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)OCC1CC1(F)F
InChIInChI=1S/C23H31F3N4O5S/c1-13-5-18(29-36(2,32)33)19(30(13)21(31)35-11-15-8-23(15,25)26)12-34-17-3-4-22(7-14(22)6-17)20-27-9-16(24)10-28-20/h9-10,13-15,17-19,29H,3-8,11-12H2,1-2H3/t13-,14-,15?,17+,18+,19+,22-/m1/s1
InChIKeyILZONWZVMDGNFW-GMJDPTTISA-N
XLogP2.61
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2,2-difluorocyclopropyl)methyl (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-difluorocyclopropyl)methyl (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-difluorocyclopropyl)methyl (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 162782442) is (2,2-difluorocyclopropyl)methyl (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-difluorocyclopropyl)methyl (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-difluorocyclopropyl)methyl (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)OCC1CC1(F)F.
What is the InChIKey of (2,2-difluorocyclopropyl)methyl (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 ILZONWZVMDGNFW-GMJDPTTISA-N. The full InChI is InChI=1S/C23H31F3N4O5S/c1-13-5-18(29-36(2,32)33)19(30(13)21(31)35-11-15-8-23(15,25)26)12-34-17-3-4-22(7-14(22)6-17)20-27-9-16(24)10-28-20/h9-10,13-15,17-19,29H,3-8,11-12H2,1-2H3/t13-,14-,15?,17+,18+,19+,22-/m1/s1.
What are the key properties of (2,2-difluorocyclopropyl)methyl (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-difluorocyclopropyl)methyl (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 532.59 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluorocyclopropyl)methyl (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 162782442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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