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

C28H31F4N7O3S — CID 102004369

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

3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 102004369) has the molecular formula C28H31F4N7O3S and a molecular weight of 621.66 g/mol. Its IUPAC name is 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
• PubChem CID: 102004369
• Molecular Formula: C28H31F4N7O3S
• Molecular Weight: 621.66 g/mol
• Exact Mass: 621.21
• IUPAC Name: 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
• SMILES: C[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)CC3)cn2)nc1-c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H31F4N7O3S/c1-17-3-2-5-39(17)16-22-25(18-11-19(28(30,31)32)13-20(29)12-18)35-27(43-22)36-26(42)21-14-34-23(15-33-21)38-9-7-37(8-10-38)6-4-24(40)41/h11-15,17H,2-10,16H2,1H3,(H,40,41)(H,35,36,42)/t17-/m1/s1
• InChIKey: VDNVCXNRNOMGIC-QGZVFWFLSA-N
• XLogP: 4.59
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.66
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (CID 102004369) is 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is C[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)CC3)cn2)nc1-c1cc(F)cc(C(F)(F)F)c1.

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

The InChIKey is VDNVCXNRNOMGIC-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H31F4N7O3S/c1-17-3-2-5-39(17)16-22-25(18-11-19(28(30,31)32)13-20(29)12-18)35-27(43-22)36-26(42)21-14-34-23(15-33-21)38-9-7-37(8-10-38)6-4-24(40)41/h11-15,17H,2-10,16H2,1H3,(H,40,41)(H,35,36,42)/t17-/m1/s1.

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

3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 621.66 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 102004369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).