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

C28H31F3N6O4S — CID 118630370

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

1-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118630370) has the molecular formula C28H31F3N6O4S and a molecular weight of 604.66 g/mol. Its IUPAC name is 1-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 118630370
• Molecular Formula: C28H31F3N6O4S
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.21
• IUPAC Name: 1-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: COc1ccc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCC[C@@H]2C)cc1C(F)(F)F
• InChI: InChI=1S/C28H31F3N6O4S/c1-16-4-3-9-37(16)15-22-24(18-5-6-21(41-2)19(12-18)28(29,30)31)34-27(42-22)35-25(38)20-13-33-23(14-32-20)36-10-7-17(8-11-36)26(39)40/h5-6,12-14,16-17H,3-4,7-11,15H2,1-2H3,(H,39,40)(H,34,35,38)/t16-/m0/s1
• InChIKey: YACPWTPOLIPCMZ-INIZCTEOSA-N
• XLogP: 5.17
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 118630370) is 1-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is COc1ccc(-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-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The InChIKey is YACPWTPOLIPCMZ-INIZCTEOSA-N. The full InChI is InChI=1S/C28H31F3N6O4S/c1-16-4-3-9-37(16)15-22-24(18-5-6-21(41-2)19(12-18)28(29,30)31)34-27(42-22)35-25(38)20-13-33-23(14-32-20)36-10-7-17(8-11-36)26(39)40/h5-6,12-14,16-17H,3-4,7-11,15H2,1-2H3,(H,39,40)(H,34,35,38)/t16-/m0/s1.

What are the key properties of 1-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

1-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 604.66 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118630370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).