N-(3,4-difluorophenyl)-4-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-amine

C22H24F2N4O2S — CID 90406800

IUPACN-(3,4-difluorophenyl)-4-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CC(Nc2ccc(F)c(F)c2)C(c2ccccc2)C1
InChIInChI=1S/C22H24F2N4O2S/c1-14-22(15(2)27(3)26-14)31(29,30)28-12-18(16-7-5-4-6-8-16)21(13-28)25-17-9-10-19(23)20(24)11-17/h4-11,18,21,25H,12-13H2,1-3H3
InChIKeyBLGWDOSFDJIICR-UHFFFAOYSA-N
MW446.52 g/mol
LogP3.58
Rot. Bonds5

About N-(3,4-difluorophenyl)-4-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-amine

N-(3,4-difluorophenyl)-4-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 90406800) has the molecular formula C22H24F2N4O2S and a molecular weight of 446.52 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-amine
PubChem CID90406800
Molecular FormulaC22H24F2N4O2S
Molecular Weight446.52 g/mol
Exact Mass446.16
IUPAC NameN-(3,4-difluorophenyl)-4-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CC(Nc2ccc(F)c(F)c2)C(c2ccccc2)C1
InChIInChI=1S/C22H24F2N4O2S/c1-14-22(15(2)27(3)26-14)31(29,30)28-12-18(16-7-5-4-6-8-16)21(13-28)25-17-9-10-19(23)20(24)11-17/h4-11,18,21,25H,12-13H2,1-3H3
InChIKeyBLGWDOSFDJIICR-UHFFFAOYSA-N
XLogP3.58
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of N-(3,4-difluorophenyl)-4-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-amine (CID 90406800) is N-(3,4-difluorophenyl)-4-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for N-(3,4-difluorophenyl)-4-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-amine is Cc1nn(C)c(C)c1S(=O)(=O)N1CC(Nc2ccc(F)c(F)c2)C(c2ccccc2)C1.
What is the InChIKey of N-(3,4-difluorophenyl)-4-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is BLGWDOSFDJIICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O2S/c1-14-22(15(2)27(3)26-14)31(29,30)28-12-18(16-7-5-4-6-8-16)21(13-28)25-17-9-10-19(23)20(24)11-17/h4-11,18,21,25H,12-13H2,1-3H3.
What are the key properties of N-(3,4-difluorophenyl)-4-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-amine?
N-(3,4-difluorophenyl)-4-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 446.52 g/mol, XLogP of 3.58, 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)-4-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 90406800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).