[(3R)-3-aminopyrrolidin-1-yl]-[(2S,4R)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonyl-4-hydroxypyrrolidin-2-yl]methanone

C20H24FN3O5S — CID 44570966

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[(2S,4R)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonyl-4-hydroxypyrrolidin-2-yl]methanone
SMILESCc1ccc(-c2ccc(S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N3CC[C@@H](N)C3)cc2F)o1
InChIInChI=1S/C20H24FN3O5S/c1-12-2-5-19(29-12)16-4-3-15(9-17(16)21)30(27,28)24-11-14(25)8-18(24)20(26)23-7-6-13(22)10-23/h2-5,9,13-14,18,25H,6-8,10-11,22H2,1H3/t13-,14-,18+/m1/s1
InChIKeyAVJHHZKCFDWAHM-LBTNJELSSA-N
MW437.49 g/mol
LogP1.08
Rot. Bonds4

About [(3R)-3-aminopyrrolidin-1-yl]-[(2S,4R)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonyl-4-hydroxypyrrolidin-2-yl]methanone

[(3R)-3-aminopyrrolidin-1-yl]-[(2S,4R)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonyl-4-hydroxypyrrolidin-2-yl]methanone (PubChem CID 44570966) has the molecular formula C20H24FN3O5S and a molecular weight of 437.49 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[(2S,4R)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonyl-4-hydroxypyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[(2S,4R)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonyl-4-hydroxypyrrolidin-2-yl]methanone
PubChem CID44570966
Molecular FormulaC20H24FN3O5S
Molecular Weight437.49 g/mol
Exact Mass437.14
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[(2S,4R)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonyl-4-hydroxypyrrolidin-2-yl]methanone
SMILESCc1ccc(-c2ccc(S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N3CC[C@@H](N)C3)cc2F)o1
InChIInChI=1S/C20H24FN3O5S/c1-12-2-5-19(29-12)16-4-3-15(9-17(16)21)30(27,28)24-11-14(25)8-18(24)20(26)23-7-6-13(22)10-23/h2-5,9,13-14,18,25H,6-8,10-11,22H2,1H3/t13-,14-,18+/m1/s1
InChIKeyAVJHHZKCFDWAHM-LBTNJELSSA-N
XLogP1.08
TPSA117.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[(2S,4R)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonyl-4-hydroxypyrrolidin-2-yl]methanone?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[(2S,4R)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonyl-4-hydroxypyrrolidin-2-yl]methanone (CID 44570966) is [(3R)-3-aminopyrrolidin-1-yl]-[(2S,4R)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonyl-4-hydroxypyrrolidin-2-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[(2S,4R)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonyl-4-hydroxypyrrolidin-2-yl]methanone?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[(2S,4R)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonyl-4-hydroxypyrrolidin-2-yl]methanone is Cc1ccc(-c2ccc(S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N3CC[C@@H](N)C3)cc2F)o1.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[(2S,4R)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonyl-4-hydroxypyrrolidin-2-yl]methanone?
The InChIKey is AVJHHZKCFDWAHM-LBTNJELSSA-N. The full InChI is InChI=1S/C20H24FN3O5S/c1-12-2-5-19(29-12)16-4-3-15(9-17(16)21)30(27,28)24-11-14(25)8-18(24)20(26)23-7-6-13(22)10-23/h2-5,9,13-14,18,25H,6-8,10-11,22H2,1H3/t13-,14-,18+/m1/s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[(2S,4R)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonyl-4-hydroxypyrrolidin-2-yl]methanone?
[(3R)-3-aminopyrrolidin-1-yl]-[(2S,4R)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonyl-4-hydroxypyrrolidin-2-yl]methanone has a molecular weight of 437.49 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[(2S,4R)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonyl-4-hydroxypyrrolidin-2-yl]methanone is sourced from PubChem (CID 44570966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).