2-[4-[5-[[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid

C28H32F4N8O3S — CID 162005329

About 2-[4-[5-[[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid

2-[4-[5-[[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid (PubChem CID 162005329) has the molecular formula C28H32F4N8O3S and a molecular weight of 636.68 g/mol. Its IUPAC name is 2-[4-[5-[[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[5-[[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid
• PubChem CID: 162005329
• Molecular Formula: C28H32F4N8O3S
• Molecular Weight: 636.68 g/mol
• Exact Mass: 636.23
• IUPAC Name: 2-[4-[5-[[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid
• SMILES: C[C@@H]1CC[C@@H](C)N1Cc1sc(NNC(=O)c2cnc(N3CCN(CC(=O)O)CC3)cn2)nc1-c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H32F4N8O3S/c1-16-3-4-17(2)40(16)14-22-25(18-9-19(28(30,31)32)11-20(29)10-18)35-27(44-22)37-36-26(43)21-12-34-23(13-33-21)39-7-5-38(6-8-39)15-24(41)42/h9-13,16-17H,3-8,14-15H2,1-2H3,(H,35,37)(H,36,43)(H,41,42)/t16-,17-/m1/s1
• InChIKey: YSTGYUPJMPXCFS-IAGOWNOFSA-N
• XLogP: 4.09
• TPSA: 126.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.68
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[5-[[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid (CID 162005329) is 2-[4-[5-[[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid.

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

The canonical SMILES for 2-[4-[5-[[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid is C[C@@H]1CC[C@@H](C)N1Cc1sc(NNC(=O)c2cnc(N3CCN(CC(=O)O)CC3)cn2)nc1-c1cc(F)cc(C(F)(F)F)c1.

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

The InChIKey is YSTGYUPJMPXCFS-IAGOWNOFSA-N. The full InChI is InChI=1S/C28H32F4N8O3S/c1-16-3-4-17(2)40(16)14-22-25(18-9-19(28(30,31)32)11-20(29)10-18)35-27(44-22)37-36-26(43)21-12-34-23(13-33-21)39-7-5-38(6-8-39)15-24(41)42/h9-13,16-17H,3-8,14-15H2,1-2H3,(H,35,37)(H,36,43)(H,41,42)/t16-,17-/m1/s1.

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

2-[4-[5-[[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid has a molecular weight of 636.68 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 162005329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).