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

C19H22FN3O4S — CID 44570964

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylazetidin-2-yl]methanone
SMILESCc1ccc(-c2ccc(S(=O)(=O)N3CC[C@H]3C(=O)N3CC[C@@H](N)C3)cc2F)o1
InChIInChI=1S/C19H22FN3O4S/c1-12-2-5-18(27-12)15-4-3-14(10-16(15)20)28(25,26)23-9-7-17(23)19(24)22-8-6-13(21)11-22/h2-5,10,13,17H,6-9,11,21H2,1H3/t13-,17+/m1/s1
InChIKeyJITGXNUSVDWZKC-DYVFJYSZSA-N
MW407.47 g/mol
LogP1.72
Rot. Bonds4

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

[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylazetidin-2-yl]methanone (PubChem CID 44570964) has the molecular formula C19H22FN3O4S and a molecular weight of 407.47 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylazetidin-2-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylazetidin-2-yl]methanone
PubChem CID44570964
Molecular FormulaC19H22FN3O4S
Molecular Weight407.47 g/mol
Exact Mass407.13
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylazetidin-2-yl]methanone
SMILESCc1ccc(-c2ccc(S(=O)(=O)N3CC[C@H]3C(=O)N3CC[C@@H](N)C3)cc2F)o1
InChIInChI=1S/C19H22FN3O4S/c1-12-2-5-18(27-12)15-4-3-14(10-16(15)20)28(25,26)23-9-7-17(23)19(24)22-8-6-13(21)11-22/h2-5,10,13,17H,6-9,11,21H2,1H3/t13-,17+/m1/s1
InChIKeyJITGXNUSVDWZKC-DYVFJYSZSA-N
XLogP1.72
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylazetidin-2-yl]methanone?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylazetidin-2-yl]methanone (CID 44570964) is [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylazetidin-2-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylazetidin-2-yl]methanone?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylazetidin-2-yl]methanone is Cc1ccc(-c2ccc(S(=O)(=O)N3CC[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]sulfonylazetidin-2-yl]methanone?
The InChIKey is JITGXNUSVDWZKC-DYVFJYSZSA-N. The full InChI is InChI=1S/C19H22FN3O4S/c1-12-2-5-18(27-12)15-4-3-14(10-16(15)20)28(25,26)23-9-7-17(23)19(24)22-8-6-13(21)11-22/h2-5,10,13,17H,6-9,11,21H2,1H3/t13-,17+/m1/s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylazetidin-2-yl]methanone?
[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylazetidin-2-yl]methanone has a molecular weight of 407.47 g/mol, XLogP of 1.72, 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]sulfonylazetidin-2-yl]methanone is sourced from PubChem (CID 44570964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).