N-(3,4-difluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

C21H22F2N4O2S — CID 90405101

IUPACN-(3,4-difluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCc1c(S(=O)(=O)N2CC(Nc3ccc(F)c(F)c3)C(c3ccccc3)C2)cnn1C
InChIInChI=1S/C21H22F2N4O2S/c1-14-21(11-24-26(14)2)30(28,29)27-12-17(15-6-4-3-5-7-15)20(13-27)25-16-8-9-18(22)19(23)10-16/h3-11,17,20,25H,12-13H2,1-2H3
InChIKeyNZEYBZVUUJETQO-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.28
Rot. Bonds5

About N-(3,4-difluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

N-(3,4-difluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (PubChem CID 90405101) has the molecular formula C21H22F2N4O2S and a molecular weight of 432.50 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
PubChem CID90405101
Molecular FormulaC21H22F2N4O2S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC NameN-(3,4-difluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCc1c(S(=O)(=O)N2CC(Nc3ccc(F)c(F)c3)C(c3ccccc3)C2)cnn1C
InChIInChI=1S/C21H22F2N4O2S/c1-14-21(11-24-26(14)2)30(28,29)27-12-17(15-6-4-3-5-7-15)20(13-27)25-16-8-9-18(22)19(23)10-16/h3-11,17,20,25H,12-13H2,1-2H3
InChIKeyNZEYBZVUUJETQO-UHFFFAOYSA-N
XLogP3.28
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.28
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]prop-2-en-1-amine
CID 11706478
4-[[(4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]aniline
CID 11495854
(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(pyrrolidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11656415
1-cyclopentyl-N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-3,5-dimethylpyrazole-4-sulfonamide
CID 16665449
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
N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]ethanamine
CID 44454647
(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4a-(pyrrolidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454869
(4aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4a-(pyrrolidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454903
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

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The IUPAC name of N-(3,4-difluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (CID 90405101) is N-(3,4-difluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for N-(3,4-difluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The canonical SMILES for N-(3,4-difluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is Cc1c(S(=O)(=O)N2CC(Nc3ccc(F)c(F)c3)C(c3ccccc3)C2)cnn1C.
What is the InChIKey of N-(3,4-difluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The InChIKey is NZEYBZVUUJETQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2S/c1-14-21(11-24-26(14)2)30(28,29)27-12-17(15-6-4-3-5-7-15)20(13-27)25-16-8-9-18(22)19(23)10-16/h3-11,17,20,25H,12-13H2,1-2H3.
What are the key properties of N-(3,4-difluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
N-(3,4-difluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine has a molecular weight of 432.50 g/mol, XLogP of 3.28, 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-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 90405101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).