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

C28H31F3N6O3S — CID 118630526

IUPAC1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCc1ccc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCC[C@H]2C)cc1C(F)(F)F
InChIInChI=1S/C28H31F3N6O3S/c1-16-5-6-19(12-20(16)28(29,30)31)24-22(15-37-9-3-4-17(37)2)41-27(34-24)35-25(38)21-13-33-23(14-32-21)36-10-7-18(8-11-36)26(39)40/h5-6,12-14,17-18H,3-4,7-11,15H2,1-2H3,(H,39,40)(H,34,35,38)/t17-/m1/s1
InChIKeyYESMXVMCTUWEFJ-QGZVFWFLSA-N
MW588.66 g/mol
LogP5.46
Rot. Bonds7

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

1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118630526) has the molecular formula C28H31F3N6O3S and a molecular weight of 588.66 g/mol. Its IUPAC name is 1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID118630526
Molecular FormulaC28H31F3N6O3S
Molecular Weight588.66 g/mol
Exact Mass588.21
IUPAC Name1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCc1ccc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCC[C@H]2C)cc1C(F)(F)F
InChIInChI=1S/C28H31F3N6O3S/c1-16-5-6-19(12-20(16)28(29,30)31)24-22(15-37-9-3-4-17(37)2)41-27(34-24)35-25(38)21-13-33-23(14-32-21)36-10-7-18(8-11-36)26(39)40/h5-6,12-14,17-18H,3-4,7-11,15H2,1-2H3,(H,39,40)(H,34,35,38)/t17-/m1/s1
InChIKeyYESMXVMCTUWEFJ-QGZVFWFLSA-N
XLogP5.46
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.66
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 118630526) is 1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is Cc1ccc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCC[C@H]2C)cc1C(F)(F)F.
What is the InChIKey of 1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is YESMXVMCTUWEFJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H31F3N6O3S/c1-16-5-6-19(12-20(16)28(29,30)31)24-22(15-37-9-3-4-17(37)2)41-27(34-24)35-25(38)21-13-33-23(14-32-21)36-10-7-18(8-11-36)26(39)40/h5-6,12-14,17-18H,3-4,7-11,15H2,1-2H3,(H,39,40)(H,34,35,38)/t17-/m1/s1.
What are the key properties of 1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 588.66 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118630526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).