1-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carboxylic acid

C28H33F3N6O3S — CID 144691561

IUPAC1-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCc1cc(-c2nc(NC(=O)C3=CNC(N4CCC(C(=O)O)CC4)C=N3)sc2CN2CCCC2C)cc(C(F)(F)F)c1
InChIInChI=1S/C28H33F3N6O3S/c1-16-10-19(12-20(11-16)28(29,30)31)24-22(15-37-7-3-4-17(37)2)41-27(34-24)35-25(38)21-13-33-23(14-32-21)36-8-5-18(6-9-36)26(39)40/h10-14,17-18,23,33H,3-9,15H2,1-2H3,(H,39,40)(H,34,35,38)
InChIKeySZGBXDNGGJGUBO-UHFFFAOYSA-N
MW590.67 g/mol
LogP4.70
Rot. Bonds7

About 1-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carboxylic acid

1-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 144691561) has the molecular formula C28H33F3N6O3S and a molecular weight of 590.67 g/mol. Its IUPAC name is 1-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID144691561
Molecular FormulaC28H33F3N6O3S
Molecular Weight590.67 g/mol
Exact Mass590.23
IUPAC Name1-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCc1cc(-c2nc(NC(=O)C3=CNC(N4CCC(C(=O)O)CC4)C=N3)sc2CN2CCCC2C)cc(C(F)(F)F)c1
InChIInChI=1S/C28H33F3N6O3S/c1-16-10-19(12-20(11-16)28(29,30)31)24-22(15-37-7-3-4-17(37)2)41-27(34-24)35-25(38)21-13-33-23(14-32-21)36-8-5-18(6-9-36)26(39)40/h10-14,17-18,23,33H,3-9,15H2,1-2H3,(H,39,40)(H,34,35,38)
InChIKeySZGBXDNGGJGUBO-UHFFFAOYSA-N
XLogP4.70
TPSA110.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.67
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carboxylic acid (CID 144691561) is 1-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carboxylic acid is Cc1cc(-c2nc(NC(=O)C3=CNC(N4CCC(C(=O)O)CC4)C=N3)sc2CN2CCCC2C)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is SZGBXDNGGJGUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O3S/c1-16-10-19(12-20(11-16)28(29,30)31)24-22(15-37-7-3-4-17(37)2)41-27(34-24)35-25(38)21-13-33-23(14-32-21)36-8-5-18(6-9-36)26(39)40/h10-14,17-18,23,33H,3-9,15H2,1-2H3,(H,39,40)(H,34,35,38).
What are the key properties of 1-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carboxylic acid?
1-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 590.67 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 144691561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).