5-[(3R)-3-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid

C25H26F3N7O6S — CID 67408367

IUPAC5-[(3R)-3-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
SMILESCN(C)c1ccc(CNC(=O)[C@H]2CN(c3cnc(C(=O)O)cn3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C25H26F3N7O6S/c1-33(2)21-8-3-16(11-30-21)12-32-23(36)20-15-34(22-14-29-19(13-31-22)24(37)38)9-10-35(20)42(39,40)18-6-4-17(5-7-18)41-25(26,27)28/h3-8,11,13-14,20H,9-10,12,15H2,1-2H3,(H,32,36)(H,37,38)/t20-/m1/s1
InChIKeyQUIKDKAOYQWHPK-HXUWFJFHSA-N
MW609.59 g/mol
LogP1.73
Rot. Bonds9

About 5-[(3R)-3-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid

5-[(3R)-3-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 67408367) has the molecular formula C25H26F3N7O6S and a molecular weight of 609.59 g/mol. Its IUPAC name is 5-[(3R)-3-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3R)-3-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
PubChem CID67408367
Molecular FormulaC25H26F3N7O6S
Molecular Weight609.59 g/mol
Exact Mass609.16
IUPAC Name5-[(3R)-3-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
SMILESCN(C)c1ccc(CNC(=O)[C@H]2CN(c3cnc(C(=O)O)cn3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C25H26F3N7O6S/c1-33(2)21-8-3-16(11-30-21)12-32-23(36)20-15-34(22-14-29-19(13-31-22)24(37)38)9-10-35(20)42(39,40)18-6-4-17(5-7-18)41-25(26,27)28/h3-8,11,13-14,20H,9-10,12,15H2,1-2H3,(H,32,36)(H,37,38)/t20-/m1/s1
InChIKeyQUIKDKAOYQWHPK-HXUWFJFHSA-N
XLogP1.73
TPSA158.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.59
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[(3R)-3-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(3R)-3-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid (CID 67408367) is 5-[(3R)-3-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(3R)-3-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(3R)-3-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid is CN(C)c1ccc(CNC(=O)[C@H]2CN(c3cnc(C(=O)O)cn3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 5-[(3R)-3-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is QUIKDKAOYQWHPK-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H26F3N7O6S/c1-33(2)21-8-3-16(11-30-21)12-32-23(36)20-15-34(22-14-29-19(13-31-22)24(37)38)9-10-35(20)42(39,40)18-6-4-17(5-7-18)41-25(26,27)28/h3-8,11,13-14,20H,9-10,12,15H2,1-2H3,(H,32,36)(H,37,38)/t20-/m1/s1.
What are the key properties of 5-[(3R)-3-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
5-[(3R)-3-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 609.59 g/mol, XLogP of 1.73, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 67408367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).