N-(3,4-difluorophenyl)-1-(1-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine

C20H20F2N4O2S — CID 90407191

IUPACN-(3,4-difluorophenyl)-1-(1-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1ccc(S(=O)(=O)N2CC(Nc3ccc(F)c(F)c3)C(c3ccccc3)C2)n1
InChIInChI=1S/C20H20F2N4O2S/c1-25-10-9-20(24-25)29(27,28)26-12-16(14-5-3-2-4-6-14)19(13-26)23-15-7-8-17(21)18(22)11-15/h2-11,16,19,23H,12-13H2,1H3
InChIKeyDTFYUHHJEKFPLC-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.97
Rot. Bonds5

About N-(3,4-difluorophenyl)-1-(1-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine

N-(3,4-difluorophenyl)-1-(1-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine (PubChem CID 90407191) has the molecular formula C20H20F2N4O2S and a molecular weight of 418.47 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1-(1-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1-(1-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine
PubChem CID90407191
Molecular FormulaC20H20F2N4O2S
Molecular Weight418.47 g/mol
Exact Mass418.13
IUPAC NameN-(3,4-difluorophenyl)-1-(1-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1ccc(S(=O)(=O)N2CC(Nc3ccc(F)c(F)c3)C(c3ccccc3)C2)n1
InChIInChI=1S/C20H20F2N4O2S/c1-25-10-9-20(24-25)29(27,28)26-12-16(14-5-3-2-4-6-14)19(13-26)23-15-7-8-17(21)18(22)11-15/h2-11,16,19,23H,12-13H2,1H3
InChIKeyDTFYUHHJEKFPLC-UHFFFAOYSA-N
XLogP2.97
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 44454500
N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]propan-2-amine
CID 44454624
US9656955, Example 840
CID 90405529
1-methyl-1H-pyrazole-4-sulfonic acid 3-(3-benzyl-pyrrolidin-3-yl)benzylamide
CID 56836106
1,3-dimethyl-N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]-1H-pyrazole-4-sulfonamide
CID 6469799
N~1~-(4-fluoro-2-methylphenyl)-4-(1H-pyrazol-1-yl)-1-benzenesulfonamide
CID 16022103
N-[(4-Fluorophenyl)methyl]-4-(1H-pyrazol-1-YL)benzene-1-sulfonamide
CID 20914802
N-(2-butan-2-ylphenyl)-1-ethylpyrazole-4-sulfonamide
CID 6464746
US9656955, Example 839
CID 90404674
3-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine
CID 162773044
2-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-2-phenylethanamine
CID 166627455
US11787780, Example 1
CID 167337364

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1-(1-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The IUPAC name of N-(3,4-difluorophenyl)-1-(1-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine (CID 90407191) is N-(3,4-difluorophenyl)-1-(1-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for N-(3,4-difluorophenyl)-1-(1-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The canonical SMILES for N-(3,4-difluorophenyl)-1-(1-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine is Cn1ccc(S(=O)(=O)N2CC(Nc3ccc(F)c(F)c3)C(c3ccccc3)C2)n1.
What is the InChIKey of N-(3,4-difluorophenyl)-1-(1-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The InChIKey is DTFYUHHJEKFPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O2S/c1-25-10-9-20(24-25)29(27,28)26-12-16(14-5-3-2-4-6-14)19(13-26)23-15-7-8-17(21)18(22)11-15/h2-11,16,19,23H,12-13H2,1H3.
What are the key properties of N-(3,4-difluorophenyl)-1-(1-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
N-(3,4-difluorophenyl)-1-(1-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine has a molecular weight of 418.47 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-1-(1-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 90407191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).