(3S,4R)-4-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-3-amine

C18H17F2N3O2S — CID 126584248

IUPAC(3S,4R)-4-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-3-amine
SMILESN[C@H]1CN(S(=O)(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc2)C[C@H]1F
InChIInChI=1S/C18H17F2N3O2S/c19-12-3-6-14-15(8-22-18(14)7-12)11-1-4-13(5-2-11)26(24,25)23-9-16(20)17(21)10-23/h1-8,16-17,22H,9-10,21H2/t16-,17+/m1/s1
InChIKeyLXHXFLKPMOIAAG-SJORKVTESA-N
MW377.42 g/mol
LogP2.64
Rot. Bonds3

About (3S,4R)-4-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-3-amine

(3S,4R)-4-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-3-amine (PubChem CID 126584248) has the molecular formula C18H17F2N3O2S and a molecular weight of 377.42 g/mol. Its IUPAC name is (3S,4R)-4-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-3-amine
PubChem CID126584248
Molecular FormulaC18H17F2N3O2S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name(3S,4R)-4-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-3-amine
SMILESN[C@H]1CN(S(=O)(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc2)C[C@H]1F
InChIInChI=1S/C18H17F2N3O2S/c19-12-3-6-14-15(8-22-18(14)7-12)11-1-4-13(5-2-11)26(24,25)23-9-16(20)17(21)10-23/h1-8,16-17,22H,9-10,21H2/t16-,17+/m1/s1
InChIKeyLXHXFLKPMOIAAG-SJORKVTESA-N
XLogP2.64
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-3-ol
CID 126583951
(2R,3R,4S,5S)-5-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)piperidine-3,4-diol
CID 126584154
5-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)piperidine-3,4-diol
CID 135285794
1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 135285771
[(2S,4S)-4-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 126583952
1-[2-(dimethylamino)ethyl]-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one
CID 126574642
[1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-yl]methanol
CID 126583937
1-(2,3-dihydroxypropyl)-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one
CID 135285711
4-(6-fluoro-1H-indol-3-yl)benzenesulfonamide;oxolane
CID 145257869
1-[[1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-3-hydroxypiperidin-3-yl]methyl]pyrrolidin-2-one
CID 126574746
4-(6-fluoro-1H-indol-3-yl)-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 126584383
6-fluoro-3-(6-piperazin-1-ylsulfonyl-3-pyridinyl)-1H-indole
CID 91827423

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-4-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-3-amine (CID 126584248) is (3S,4R)-4-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-4-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-4-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-3-amine is N[C@H]1CN(S(=O)(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc2)C[C@H]1F.
What is the InChIKey of (3S,4R)-4-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-3-amine?
The InChIKey is LXHXFLKPMOIAAG-SJORKVTESA-N. The full InChI is InChI=1S/C18H17F2N3O2S/c19-12-3-6-14-15(8-22-18(14)7-12)11-1-4-13(5-2-11)26(24,25)23-9-16(20)17(21)10-23/h1-8,16-17,22H,9-10,21H2/t16-,17+/m1/s1.
What are the key properties of (3S,4R)-4-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-3-amine?
(3S,4R)-4-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-3-amine has a molecular weight of 377.42 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 126584248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).