1-[3-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

C22H27F3N6O5S — CID 139413387

IUPAC1-[3-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3cc(N4CCC(C(=O)O)C4)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C22H27F3N6O5S/c1-37(35,36)27-19-3-5-31(26-19)21(34)29-8-6-28(7-9-29)13-15-10-17(22(23,24)25)12-18(11-15)30-4-2-16(14-30)20(32)33/h3,5,10-12,16H,2,4,6-9,13-14H2,1H3,(H,26,27)(H,32,33)
InChIKeyDSRYLBOEDIKSPL-UHFFFAOYSA-N
MW544.56 g/mol
LogP1.97
Rot. Bonds6

About 1-[3-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

1-[3-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 139413387) has the molecular formula C22H27F3N6O5S and a molecular weight of 544.56 g/mol. Its IUPAC name is 1-[3-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID139413387
Molecular FormulaC22H27F3N6O5S
Molecular Weight544.56 g/mol
Exact Mass544.17
IUPAC Name1-[3-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3cc(N4CCC(C(=O)O)C4)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C22H27F3N6O5S/c1-37(35,36)27-19-3-5-31(26-19)21(34)29-8-6-28(7-9-29)13-15-10-17(22(23,24)25)12-18(11-15)30-4-2-16(14-30)20(32)33/h3,5,10-12,16H,2,4,6-9,13-14H2,1H3,(H,26,27)(H,32,33)
InChIKeyDSRYLBOEDIKSPL-UHFFFAOYSA-N
XLogP1.97
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (CID 139413387) is 1-[3-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is CS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3cc(N4CCC(C(=O)O)C4)cc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of 1-[3-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DSRYLBOEDIKSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O5S/c1-37(35,36)27-19-3-5-31(26-19)21(34)29-8-6-28(7-9-29)13-15-10-17(22(23,24)25)12-18(11-15)30-4-2-16(14-30)20(32)33/h3,5,10-12,16H,2,4,6-9,13-14H2,1H3,(H,26,27)(H,32,33).
What are the key properties of 1-[3-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
1-[3-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 544.56 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 139413387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).