[(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone

C21H26FN3O4S — CID 44570963

IUPAC[(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone
SMILESCc1ccc(-c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3CC[C@H](N)C3)cc2F)o1
InChIInChI=1S/C21H26FN3O4S/c1-14-5-8-20(29-14)17-7-6-16(12-18(17)22)30(27,28)25-10-3-2-4-19(25)21(26)24-11-9-15(23)13-24/h5-8,12,15,19H,2-4,9-11,13,23H2,1H3/t15-,19-/m0/s1
InChIKeyXLZQMGXYXVQRRI-KXBFYZLASA-N
MW435.52 g/mol
LogP2.50
Rot. Bonds4

About [(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone

[(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone (PubChem CID 44570963) has the molecular formula C21H26FN3O4S and a molecular weight of 435.52 g/mol. Its IUPAC name is [(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone
PubChem CID44570963
Molecular FormulaC21H26FN3O4S
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC Name[(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone
SMILESCc1ccc(-c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3CC[C@H](N)C3)cc2F)o1
InChIInChI=1S/C21H26FN3O4S/c1-14-5-8-20(29-14)17-7-6-16(12-18(17)22)30(27,28)25-10-3-2-4-19(25)21(26)24-11-9-15(23)13-24/h5-8,12,15,19H,2-4,9-11,13,23H2,1H3/t15-,19-/m0/s1
InChIKeyXLZQMGXYXVQRRI-KXBFYZLASA-N
XLogP2.50
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 44570765
CID 44570765
CID 44570960
CID 44570960
CID 44570962
CID 44570962
CID 44570966
CID 44570966
CID 44571002
CID 44571002
CID 44143598
CID 44143598
CID 18574407
CID 18574407
CID 44570702
CID 44570702
CID 44570923
CID 44570923
CID 44570961
CID 44570961
CID 44570964
CID 44570964
CID 44570965
CID 44570965

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone?
The IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone (CID 44570963) is [(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone.
What is the SMILES notation for [(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone?
The canonical SMILES for [(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone is Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3CC[C@H](N)C3)cc2F)o1.
What is the InChIKey of [(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone?
The InChIKey is XLZQMGXYXVQRRI-KXBFYZLASA-N. The full InChI is InChI=1S/C21H26FN3O4S/c1-14-5-8-20(29-14)17-7-6-16(12-18(17)22)30(27,28)25-10-3-2-4-19(25)21(26)24-11-9-15(23)13-24/h5-8,12,15,19H,2-4,9-11,13,23H2,1H3/t15-,19-/m0/s1.
What are the key properties of [(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone?
[(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone has a molecular weight of 435.52 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone is sourced from PubChem (CID 44570963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).