5-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid

C12H15F3N4O4S — CID 122057411

IUPAC5-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid
SMILESCN(C)S(=O)(=O)[C@@H]1CN(c2cnc(C(=O)O)cn2)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H15F3N4O4S/c1-18(2)24(22,23)9-6-19(5-7(9)12(13,14)15)10-4-16-8(3-17-10)11(20)21/h3-4,7,9H,5-6H2,1-2H3,(H,20,21)/t7-,9-/m1/s1
InChIKeyDDEUNDIQZAEGBL-VXNVDRBHSA-N
MW368.34 g/mol
LogP0.43
Rot. Bonds4

About 5-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid

5-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 122057411) has the molecular formula C12H15F3N4O4S and a molecular weight of 368.34 g/mol. Its IUPAC name is 5-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid
PubChem CID122057411
Molecular FormulaC12H15F3N4O4S
Molecular Weight368.34 g/mol
Exact Mass368.08
IUPAC Name5-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid
SMILESCN(C)S(=O)(=O)[C@@H]1CN(c2cnc(C(=O)O)cn2)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H15F3N4O4S/c1-18(2)24(22,23)9-6-19(5-7(9)12(13,14)15)10-4-16-8(3-17-10)11(20)21/h3-4,7,9H,5-6H2,1-2H3,(H,20,21)/t7-,9-/m1/s1
InChIKeyDDEUNDIQZAEGBL-VXNVDRBHSA-N
XLogP0.43
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2,2-Difluoro-ethyl)-methoxycarbonylmethanesulfonyl-amino]-pyrazine-2-carboxylic acid methyl ester
CID 59623759
3-(3,3-Difluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid
CID 156565653
5-(3-Ethyl-4-fluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid
CID 168393961
5-[(3R,4R)-3-ethyl-4-fluoropyrrolidin-1-yl]pyrazine-2-carboxylic acid
CID 168416282
5-[Methyl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylic acid
CID 64272922
5-[Ethyl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylic acid
CID 64274155
5-[Propyl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylic acid
CID 64274158
5-[Methyl(3,3,3-trifluoropropyl)amino]pyrazine-2-carboxylic acid
CID 65530962
6-[Propyl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylic acid
CID 66449104
6-[Ethyl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylic acid
CID 66450479
6-[Methyl(3,3,3-trifluoropropyl)amino]pyrazine-2-carboxylic acid
CID 66451738
6-[Methyl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylic acid
CID 66456625

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid (CID 122057411) is 5-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid is CN(C)S(=O)(=O)[C@@H]1CN(c2cnc(C(=O)O)cn2)C[C@H]1C(F)(F)F.
What is the InChIKey of 5-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is DDEUNDIQZAEGBL-VXNVDRBHSA-N. The full InChI is InChI=1S/C12H15F3N4O4S/c1-18(2)24(22,23)9-6-19(5-7(9)12(13,14)15)10-4-16-8(3-17-10)11(20)21/h3-4,7,9H,5-6H2,1-2H3,(H,20,21)/t7-,9-/m1/s1.
What are the key properties of 5-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid?
5-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 368.34 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122057411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).