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

C21H21ClF2N4O2S — CID 90406718

IUPAC1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-(3,4-difluorophenyl)-4-phenylpyrrolidin-3-amine
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CC(Nc2ccc(F)c(F)c2)C(c2ccccc2)C1
InChIInChI=1S/C21H21ClF2N4O2S/c1-13-20(21(22)27(2)26-13)31(29,30)28-11-16(14-6-4-3-5-7-14)19(12-28)25-15-8-9-17(23)18(24)10-15/h3-10,16,19,25H,11-12H2,1-2H3
InChIKeyLNWWJRRFDGNPOM-UHFFFAOYSA-N
MW466.94 g/mol
LogP3.93
Rot. Bonds5

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

1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-(3,4-difluorophenyl)-4-phenylpyrrolidin-3-amine (PubChem CID 90406718) has the molecular formula C21H21ClF2N4O2S and a molecular weight of 466.94 g/mol. Its IUPAC name is 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-(3,4-difluorophenyl)-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-(3,4-difluorophenyl)-4-phenylpyrrolidin-3-amine
PubChem CID90406718
Molecular FormulaC21H21ClF2N4O2S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Name1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-(3,4-difluorophenyl)-4-phenylpyrrolidin-3-amine
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CC(Nc2ccc(F)c(F)c2)C(c2ccccc2)C1
InChIInChI=1S/C21H21ClF2N4O2S/c1-13-20(21(22)27(2)26-13)31(29,30)28-11-16(14-6-4-3-5-7-14)19(12-28)25-15-8-9-17(23)18(24)10-15/h3-10,16,19,25H,11-12H2,1-2H3
InChIKeyLNWWJRRFDGNPOM-UHFFFAOYSA-N
XLogP3.93
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-(3,4-difluorophenyl)-4-phenylpyrrolidin-3-amine?
The IUPAC name of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-(3,4-difluorophenyl)-4-phenylpyrrolidin-3-amine (CID 90406718) is 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-(3,4-difluorophenyl)-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-(3,4-difluorophenyl)-4-phenylpyrrolidin-3-amine?
The canonical SMILES for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-(3,4-difluorophenyl)-4-phenylpyrrolidin-3-amine is Cc1nn(C)c(Cl)c1S(=O)(=O)N1CC(Nc2ccc(F)c(F)c2)C(c2ccccc2)C1.
What is the InChIKey of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-(3,4-difluorophenyl)-4-phenylpyrrolidin-3-amine?
The InChIKey is LNWWJRRFDGNPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N4O2S/c1-13-20(21(22)27(2)26-13)31(29,30)28-11-16(14-6-4-3-5-7-14)19(12-28)25-15-8-9-17(23)18(24)10-15/h3-10,16,19,25H,11-12H2,1-2H3.
What are the key properties of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-(3,4-difluorophenyl)-4-phenylpyrrolidin-3-amine?
1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-(3,4-difluorophenyl)-4-phenylpyrrolidin-3-amine has a molecular weight of 466.94 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-(3,4-difluorophenyl)-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 90406718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).