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

C21H26FN3O4S — CID 44570962

IUPAC[(3R)-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+/m1/s1
InChIKeyXLZQMGXYXVQRRI-BEFAXECRSA-N
MW435.52 g/mol
LogP2.50
Rot. Bonds4

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

[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone (PubChem CID 44570962) has the molecular formula C21H26FN3O4S and a molecular weight of 435.52 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone
PubChem CID44570962
Molecular FormulaC21H26FN3O4S
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC Name[(3R)-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+/m1/s1
InChIKeyXLZQMGXYXVQRRI-BEFAXECRSA-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

[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(furan-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone
CID 44570961
[(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone
CID 44571003
[(2S)-1-(5-methylfuran-2-yl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 97256522
1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 43235907
(4-aminopiperidin-1-yl)-[1-(benzenesulfonyl)piperidin-2-yl]methanone;hydrochloride
CID 119373052
1-(3,4-difluorophenyl)sulfonyl-2-methylpiperidine
CID 3701058
[1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55941516
1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-2-carboxamide
CID 42912980
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(benzenesulfonyl)pyrrolidin-2-yl]methanone;hydrochloride
CID 119487072
1-(4-bromo-3-fluorophenyl)sulfonyl-N-methylpiperidine-2-carboxamide
CID 103697332
[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 7221204
azepan-1-yl-[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone
CID 24604648

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone (CID 44570962) is [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone?
The canonical SMILES for [(3R)-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 [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone?
The InChIKey is XLZQMGXYXVQRRI-BEFAXECRSA-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+/m1/s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone?
[(3R)-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 [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone is sourced from PubChem (CID 44570962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).