[(1R,3S)-2,2-difluoro-3-methylcyclopropyl]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

C24H33F3N4O5S — CID 162782380

IUPAC[(1R,3S)-2,2-difluoro-3-methylcyclopropyl]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)OC[C@H]1[C@H](C)C1(F)F
InChIInChI=1S/C24H33F3N4O5S/c1-13-6-19(30-37(3,33)34)20(31(13)22(32)36-11-18-14(2)24(18,26)27)12-35-17-4-5-23(8-15(23)7-17)21-28-9-16(25)10-29-21/h9-10,13-15,17-20,30H,4-8,11-12H2,1-3H3/t13-,14+,15-,17+,18+,19+,20+,23-/m1/s1
InChIKeyGCCYPKKCVHPWTJ-SWJTXVIVSA-N
MW546.61 g/mol
LogP2.86
Rot. Bonds8

About [(1R,3S)-2,2-difluoro-3-methylcyclopropyl]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

[(1R,3S)-2,2-difluoro-3-methylcyclopropyl]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 162782380) has the molecular formula C24H33F3N4O5S and a molecular weight of 546.61 g/mol. Its IUPAC name is [(1R,3S)-2,2-difluoro-3-methylcyclopropyl]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[(1R,3S)-2,2-difluoro-3-methylcyclopropyl]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 CID162782380
Molecular FormulaC24H33F3N4O5S
Molecular Weight546.61 g/mol
Exact Mass546.21
IUPAC Name[(1R,3S)-2,2-difluoro-3-methylcyclopropyl]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)OC[C@H]1[C@H](C)C1(F)F
InChIInChI=1S/C24H33F3N4O5S/c1-13-6-19(30-37(3,33)34)20(31(13)22(32)36-11-18-14(2)24(18,26)27)12-35-17-4-5-23(8-15(23)7-17)21-28-9-16(25)10-29-21/h9-10,13-15,17-20,30H,4-8,11-12H2,1-3H3/t13-,14+,15-,17+,18+,19+,20+,23-/m1/s1
InChIKeyGCCYPKKCVHPWTJ-SWJTXVIVSA-N
XLogP2.86
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.61
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1R,3S)-2,2-difluoro-3-methylcyclopropyl]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 [(1R,3S)-2,2-difluoro-3-methylcyclopropyl]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 [(1R,3S)-2,2-difluoro-3-methylcyclopropyl]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 162782380) is [(1R,3S)-2,2-difluoro-3-methylcyclopropyl]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 [(1R,3S)-2,2-difluoro-3-methylcyclopropyl]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 [(1R,3S)-2,2-difluoro-3-methylcyclopropyl]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)OC[C@H]1[C@H](C)C1(F)F.
What is the InChIKey of [(1R,3S)-2,2-difluoro-3-methylcyclopropyl]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 GCCYPKKCVHPWTJ-SWJTXVIVSA-N. The full InChI is InChI=1S/C24H33F3N4O5S/c1-13-6-19(30-37(3,33)34)20(31(13)22(32)36-11-18-14(2)24(18,26)27)12-35-17-4-5-23(8-15(23)7-17)21-28-9-16(25)10-29-21/h9-10,13-15,17-20,30H,4-8,11-12H2,1-3H3/t13-,14+,15-,17+,18+,19+,20+,23-/m1/s1.
What are the key properties of [(1R,3S)-2,2-difluoro-3-methylcyclopropyl]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?
[(1R,3S)-2,2-difluoro-3-methylcyclopropyl]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 546.61 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-2,2-difluoro-3-methylcyclopropyl]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 162782380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).