3-[4-[5-[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid

C27H32F3N7O3S2 — CID 126741293

About 3-[4-[5-[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid

3-[4-[5-[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 126741293) has the molecular formula C27H32F3N7O3S2 and a molecular weight of 623.73 g/mol. Its IUPAC name is 3-[4-[5-[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
• PubChem CID: 126741293
• Molecular Formula: C27H32F3N7O3S2
• Molecular Weight: 623.73 g/mol
• Exact Mass: 623.20
• IUPAC Name: 3-[4-[5-[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
• SMILES: C[C@@H]1CC[C@@H](C)N1Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)CC3)cn2)nc1-c1cc(C(F)(F)F)cs1
• InChI: InChI=1S/C27H32F3N7O3S2/c1-16-3-4-17(2)37(16)14-21-24(20-11-18(15-41-20)27(28,29)30)33-26(42-21)34-25(40)19-12-32-22(13-31-19)36-9-7-35(8-10-36)6-5-23(38)39/h11-13,15-17H,3-10,14H2,1-2H3,(H,38,39)(H,33,34,40)/t16-,17-/m1/s1
• InChIKey: VWAHROSTBGMHSO-IAGOWNOFSA-N
• XLogP: 4.90
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.73
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?

The IUPAC name of 3-[4-[5-[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (CID 126741293) is 3-[4-[5-[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

What is the SMILES notation for 3-[4-[5-[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?

The canonical SMILES for 3-[4-[5-[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is C[C@@H]1CC[C@@H](C)N1Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)CC3)cn2)nc1-c1cc(C(F)(F)F)cs1.

What is the InChIKey of 3-[4-[5-[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?

The InChIKey is VWAHROSTBGMHSO-IAGOWNOFSA-N. The full InChI is InChI=1S/C27H32F3N7O3S2/c1-16-3-4-17(2)37(16)14-21-24(20-11-18(15-41-20)27(28,29)30)33-26(42-21)34-25(40)19-12-32-22(13-31-19)36-9-7-35(8-10-36)6-5-23(38)39/h11-13,15-17H,3-10,14H2,1-2H3,(H,38,39)(H,33,34,40)/t16-,17-/m1/s1.

What are the key properties of 3-[4-[5-[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?

3-[4-[5-[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 623.73 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 126741293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).