ethane;3-[4-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid

C31H40F3N7O3S — CID 144971875

About ethane;3-[4-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid

ethane;3-[4-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 144971875) has the molecular formula C31H40F3N7O3S and a molecular weight of 647.77 g/mol. Its IUPAC name is ethane;3-[4-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: ethane;3-[4-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
• PubChem CID: 144971875
• Molecular Formula: C31H40F3N7O3S
• Molecular Weight: 647.77 g/mol
• Exact Mass: 647.29
• IUPAC Name: ethane;3-[4-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
• SMILES: CC.Cc1cc(-c2nc(NC(=O)c3cnc(N4CCN(CCC(=O)O)CC4)cn3)sc2CN2CCCC2C)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H34F3N7O3S.C2H6/c1-18-12-20(14-21(13-18)29(30,31)32)26-23(17-39-6-3-4-19(39)2)43-28(35-26)36-27(42)22-15-34-24(16-33-22)38-10-8-37(9-11-38)7-5-25(40)41;1-2/h12-16,19H,3-11,17H2,1-2H3,(H,40,41)(H,35,36,42);1-2H3
• InChIKey: DUBQHSCRERVVMG-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.77
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethane;3-[4-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?

The IUPAC name of ethane;3-[4-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (CID 144971875) is ethane;3-[4-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

What is the SMILES notation for ethane;3-[4-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?

The canonical SMILES for ethane;3-[4-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is CC.Cc1cc(-c2nc(NC(=O)c3cnc(N4CCN(CCC(=O)O)CC4)cn3)sc2CN2CCCC2C)cc(C(F)(F)F)c1.

What is the InChIKey of ethane;3-[4-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?

The InChIKey is DUBQHSCRERVVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7O3S.C2H6/c1-18-12-20(14-21(13-18)29(30,31)32)26-23(17-39-6-3-4-19(39)2)43-28(35-26)36-27(42)22-15-34-24(16-33-22)38-10-8-37(9-11-38)7-5-25(40)41;1-2/h12-16,19H,3-11,17H2,1-2H3,(H,40,41)(H,35,36,42);1-2H3.

What are the key properties of ethane;3-[4-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?

ethane;3-[4-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 647.77 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-[4-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 144971875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).