N-(3,4-difluorophenyl)-1-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

C23H26F2N4O2S — CID 90407216

IUPACN-(3,4-difluorophenyl)-1-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCc1nn(C(C)C)cc1S(=O)(=O)N1CC(Nc2ccc(F)c(F)c2)C(c2ccccc2)C1
InChIInChI=1S/C23H26F2N4O2S/c1-15(2)29-14-23(16(3)27-29)32(30,31)28-12-19(17-7-5-4-6-8-17)22(13-28)26-18-9-10-20(24)21(25)11-18/h4-11,14-15,19,22,26H,12-13H2,1-3H3
InChIKeyLKTXBAYGSDKAAA-UHFFFAOYSA-N
MW460.55 g/mol
LogP4.32
Rot. Bonds6

About N-(3,4-difluorophenyl)-1-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

N-(3,4-difluorophenyl)-1-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (PubChem CID 90407216) has the molecular formula C23H26F2N4O2S and a molecular weight of 460.55 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
PubChem CID90407216
Molecular FormulaC23H26F2N4O2S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC NameN-(3,4-difluorophenyl)-1-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCc1nn(C(C)C)cc1S(=O)(=O)N1CC(Nc2ccc(F)c(F)c2)C(c2ccccc2)C1
InChIInChI=1S/C23H26F2N4O2S/c1-15(2)29-14-23(16(3)27-29)32(30,31)28-12-19(17-7-5-4-6-8-17)22(13-28)26-18-9-10-20(24)21(25)11-18/h4-11,14-15,19,22,26H,12-13H2,1-3H3
InChIKeyLKTXBAYGSDKAAA-UHFFFAOYSA-N
XLogP4.32
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.32
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
(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
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
1,3-dimethyl-N-(1-phenylpropyl)-1H-pyrazole-4-sulfonamide
CID 6469875
N~1~-(4-fluoro-2-methylphenyl)-4-(1H-pyrazol-1-yl)-1-benzenesulfonamide
CID 16022103
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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The IUPAC name of N-(3,4-difluorophenyl)-1-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (CID 90407216) is N-(3,4-difluorophenyl)-1-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for N-(3,4-difluorophenyl)-1-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The canonical SMILES for N-(3,4-difluorophenyl)-1-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is Cc1nn(C(C)C)cc1S(=O)(=O)N1CC(Nc2ccc(F)c(F)c2)C(c2ccccc2)C1.
What is the InChIKey of N-(3,4-difluorophenyl)-1-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The InChIKey is LKTXBAYGSDKAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O2S/c1-15(2)29-14-23(16(3)27-29)32(30,31)28-12-19(17-7-5-4-6-8-17)22(13-28)26-18-9-10-20(24)21(25)11-18/h4-11,14-15,19,22,26H,12-13H2,1-3H3.
What are the key properties of N-(3,4-difluorophenyl)-1-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
N-(3,4-difluorophenyl)-1-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine has a molecular weight of 460.55 g/mol, XLogP of 4.32, 6 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-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 90407216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).