[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(2,5-difluorophenyl)phenyl]sulfonylpiperidin-2-yl]methanone

C22H25F2N3O3S — CID 44570763

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(2,5-difluorophenyl)phenyl]sulfonylpiperidin-2-yl]methanone
SMILESN[C@@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3cc(F)ccc3F)cc2)C1
InChIInChI=1S/C22H25F2N3O3S/c23-16-6-9-20(24)19(13-16)15-4-7-18(8-5-15)31(29,30)27-11-2-1-3-21(27)22(28)26-12-10-17(25)14-26/h4-9,13,17,21H,1-3,10-12,14,25H2/t17-,21+/m1/s1
InChIKeyYCLWPGHVBJNBKV-UTKZUKDTSA-N
MW449.52 g/mol
LogP2.73
Rot. Bonds4

About [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(2,5-difluorophenyl)phenyl]sulfonylpiperidin-2-yl]methanone

[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(2,5-difluorophenyl)phenyl]sulfonylpiperidin-2-yl]methanone (PubChem CID 44570763) has the molecular formula C22H25F2N3O3S and a molecular weight of 449.52 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(2,5-difluorophenyl)phenyl]sulfonylpiperidin-2-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(2,5-difluorophenyl)phenyl]sulfonylpiperidin-2-yl]methanone
PubChem CID44570763
Molecular FormulaC22H25F2N3O3S
Molecular Weight449.52 g/mol
Exact Mass449.16
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(2,5-difluorophenyl)phenyl]sulfonylpiperidin-2-yl]methanone
SMILESN[C@@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3cc(F)ccc3F)cc2)C1
InChIInChI=1S/C22H25F2N3O3S/c23-16-6-9-20(24)19(13-16)15-4-7-18(8-5-15)31(29,30)27-11-2-1-3-21(27)22(28)26-12-10-17(25)14-26/h4-9,13,17,21H,1-3,10-12,14,25H2/t17-,21+/m1/s1
InChIKeyYCLWPGHVBJNBKV-UTKZUKDTSA-N
XLogP2.73
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(2,5-difluorophenyl)phenyl]sulfonylpiperidin-2-yl]methanone?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(2,5-difluorophenyl)phenyl]sulfonylpiperidin-2-yl]methanone (CID 44570763) is [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(2,5-difluorophenyl)phenyl]sulfonylpiperidin-2-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(2,5-difluorophenyl)phenyl]sulfonylpiperidin-2-yl]methanone?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(2,5-difluorophenyl)phenyl]sulfonylpiperidin-2-yl]methanone is N[C@@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3cc(F)ccc3F)cc2)C1.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(2,5-difluorophenyl)phenyl]sulfonylpiperidin-2-yl]methanone?
The InChIKey is YCLWPGHVBJNBKV-UTKZUKDTSA-N. The full InChI is InChI=1S/C22H25F2N3O3S/c23-16-6-9-20(24)19(13-16)15-4-7-18(8-5-15)31(29,30)27-11-2-1-3-21(27)22(28)26-12-10-17(25)14-26/h4-9,13,17,21H,1-3,10-12,14,25H2/t17-,21+/m1/s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(2,5-difluorophenyl)phenyl]sulfonylpiperidin-2-yl]methanone?
[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(2,5-difluorophenyl)phenyl]sulfonylpiperidin-2-yl]methanone has a molecular weight of 449.52 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(2,5-difluorophenyl)phenyl]sulfonylpiperidin-2-yl]methanone is sourced from PubChem (CID 44570763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).