1-[5-[[4-(3-fluoro-4-methoxy-5-methylphenyl)-5-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

C28H30F4N6O4S — CID 144691543

About 1-[5-[[4-(3-fluoro-4-methoxy-5-methylphenyl)-5-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[5-[[4-(3-fluoro-4-methoxy-5-methylphenyl)-5-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 144691543) has the molecular formula C28H30F4N6O4S and a molecular weight of 622.65 g/mol. Its IUPAC name is 1-[5-[[4-(3-fluoro-4-methoxy-5-methylphenyl)-5-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[[4-(3-fluoro-4-methoxy-5-methylphenyl)-5-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 144691543
• Molecular Formula: C28H30F4N6O4S
• Molecular Weight: 622.65 g/mol
• Exact Mass: 622.20
• IUPAC Name: 1-[5-[[4-(3-fluoro-4-methoxy-5-methylphenyl)-5-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: COc1c(C)cc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCCC2C(F)(F)F)cc1F
• InChI: InChI=1S/C28H30F4N6O4S/c1-15-10-17(11-18(29)24(15)42-2)23-20(14-38-7-3-4-21(38)28(30,31)32)43-27(35-23)36-25(39)19-12-34-22(13-33-19)37-8-5-16(6-9-37)26(40)41/h10-13,16,21H,3-9,14H2,1-2H3,(H,40,41)(H,35,36,39)
• InChIKey: STKBJYXHDIEWJZ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.65
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[5-[[4-(3-fluoro-4-methoxy-5-methylphenyl)-5-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 144691543) is 1-[5-[[4-(3-fluoro-4-methoxy-5-methylphenyl)-5-[[2-(trifluoromethyl)pyrrolidin-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-(3-fluoro-4-methoxy-5-methylphenyl)-5-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[5-[[4-(3-fluoro-4-methoxy-5-methylphenyl)-5-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is COc1c(C)cc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCCC2C(F)(F)F)cc1F.

What is the InChIKey of 1-[5-[[4-(3-fluoro-4-methoxy-5-methylphenyl)-5-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The InChIKey is STKBJYXHDIEWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N6O4S/c1-15-10-17(11-18(29)24(15)42-2)23-20(14-38-7-3-4-21(38)28(30,31)32)43-27(35-23)36-25(39)19-12-34-22(13-33-19)37-8-5-16(6-9-37)26(40)41/h10-13,16,21H,3-9,14H2,1-2H3,(H,40,41)(H,35,36,39).

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

1-[5-[[4-(3-fluoro-4-methoxy-5-methylphenyl)-5-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 622.65 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-(3-fluoro-4-methoxy-5-methylphenyl)-5-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 144691543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).