7-chloro-6-phenyl-2-[[4-(trifluoromethyl)phenyl]sulfamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid

C21H17ClF3N3O4S — CID 150992005

IUPAC7-chloro-6-phenyl-2-[[4-(trifluoromethyl)phenyl]sulfamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid
SMILESO=C(O)c1c(Cl)c(-c2ccccc2)n2c1CN(S(=O)(=O)Nc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C21H17ClF3N3O4S/c22-18-17(20(29)30)16-12-27(10-11-28(16)19(18)13-4-2-1-3-5-13)33(31,32)26-15-8-6-14(7-9-15)21(23,24)25/h1-9,26H,10-12H2,(H,29,30)
InChIKeyLSHRKQHLJIVPSI-UHFFFAOYSA-N
MW499.90 g/mol
LogP4.70
Rot. Bonds5

About 7-chloro-6-phenyl-2-[[4-(trifluoromethyl)phenyl]sulfamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid

7-chloro-6-phenyl-2-[[4-(trifluoromethyl)phenyl]sulfamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid (PubChem CID 150992005) has the molecular formula C21H17ClF3N3O4S and a molecular weight of 499.90 g/mol. Its IUPAC name is 7-chloro-6-phenyl-2-[[4-(trifluoromethyl)phenyl]sulfamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid.

Molecular Properties

Compound Name7-chloro-6-phenyl-2-[[4-(trifluoromethyl)phenyl]sulfamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid
PubChem CID150992005
Molecular FormulaC21H17ClF3N3O4S
Molecular Weight499.90 g/mol
Exact Mass499.06
IUPAC Name7-chloro-6-phenyl-2-[[4-(trifluoromethyl)phenyl]sulfamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid
SMILESO=C(O)c1c(Cl)c(-c2ccccc2)n2c1CN(S(=O)(=O)Nc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C21H17ClF3N3O4S/c22-18-17(20(29)30)16-12-27(10-11-28(16)19(18)13-4-2-1-3-5-13)33(31,32)26-15-8-6-14(7-9-15)21(23,24)25/h1-9,26H,10-12H2,(H,29,30)
InChIKeyLSHRKQHLJIVPSI-UHFFFAOYSA-N
XLogP4.70
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.90
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid
CID 68890970
7-chloro-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid
CID 142776092
7-chloro-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide
CID 68890733
7-(iodomethyl)-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide
CID 89324263
7-chloro-2-N-(4-chlorophenyl)-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 58761841
[7-cyclopropyl-2-(4-fluorophenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carbonyl]azanium
CID 152879900
7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylic acid;cyclopentylmethanamine
CID 172835325
3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide
CID 168728625
7-chloro-6-phenyl-2-(5-pyridin-2-ylthiophene-2-carbonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid
CID 142776089
1-(4-chlorophenyl)-5-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 3821841
7-chloro-2-N-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 10185071
7-chloro-6-phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 68886671

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-phenyl-2-[[4-(trifluoromethyl)phenyl]sulfamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid?
The IUPAC name of 7-chloro-6-phenyl-2-[[4-(trifluoromethyl)phenyl]sulfamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid (CID 150992005) is 7-chloro-6-phenyl-2-[[4-(trifluoromethyl)phenyl]sulfamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid.
What is the SMILES notation for 7-chloro-6-phenyl-2-[[4-(trifluoromethyl)phenyl]sulfamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid?
The canonical SMILES for 7-chloro-6-phenyl-2-[[4-(trifluoromethyl)phenyl]sulfamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid is O=C(O)c1c(Cl)c(-c2ccccc2)n2c1CN(S(=O)(=O)Nc1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of 7-chloro-6-phenyl-2-[[4-(trifluoromethyl)phenyl]sulfamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid?
The InChIKey is LSHRKQHLJIVPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O4S/c22-18-17(20(29)30)16-12-27(10-11-28(16)19(18)13-4-2-1-3-5-13)33(31,32)26-15-8-6-14(7-9-15)21(23,24)25/h1-9,26H,10-12H2,(H,29,30).
What are the key properties of 7-chloro-6-phenyl-2-[[4-(trifluoromethyl)phenyl]sulfamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid?
7-chloro-6-phenyl-2-[[4-(trifluoromethyl)phenyl]sulfamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid has a molecular weight of 499.90 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-phenyl-2-[[4-(trifluoromethyl)phenyl]sulfamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid is sourced from PubChem (CID 150992005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).