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

C28H31ClF3N7O3S — CID 129016452

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

2-[4-[5-[[4-[3-chloro-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 129016452) has the molecular formula C28H31ClF3N7O3S and a molecular weight of 638.12 g/mol. Its IUPAC name is 2-[4-[5-[[4-[3-chloro-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: 2-[4-[5-[[4-[3-chloro-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: 129016452
• Molecular Formula: C28H31ClF3N7O3S
• Molecular Weight: 638.12 g/mol
• Exact Mass: 637.18
• IUPAC Name: 2-[4-[5-[[4-[3-chloro-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: CC(C(=O)O)N1CCN(c2cnc(C(=O)Nc3nc(-c4cc(Cl)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)cn2)CC1
• InChI: InChI=1S/C28H31ClF3N7O3S/c1-16-4-3-5-39(16)15-22-24(18-10-19(28(30,31)32)12-20(29)11-18)35-27(43-22)36-25(40)21-13-34-23(14-33-21)38-8-6-37(7-9-38)17(2)26(41)42/h10-14,16-17H,3-9,15H2,1-2H3,(H,41,42)(H,35,36,40)/t16-,17?/m1/s1
• InChIKey: QCXVWWFZICLBLC-TZHYSIJRSA-N
• XLogP: 5.10
• TPSA: 114.79 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	638.12
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[4-[3-chloro-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 2-[4-[5-[[4-[3-chloro-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 129016452) is 2-[4-[5-[[4-[3-chloro-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 2-[4-[5-[[4-[3-chloro-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 2-[4-[5-[[4-[3-chloro-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 CC(C(=O)O)N1CCN(c2cnc(C(=O)Nc3nc(-c4cc(Cl)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)cn2)CC1.

What is the InChIKey of 2-[4-[5-[[4-[3-chloro-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 QCXVWWFZICLBLC-TZHYSIJRSA-N. The full InChI is InChI=1S/C28H31ClF3N7O3S/c1-16-4-3-5-39(16)15-22-24(18-10-19(28(30,31)32)12-20(29)11-18)35-27(43-22)36-25(40)21-13-34-23(14-33-21)38-8-6-37(7-9-38)17(2)26(41)42/h10-14,16-17H,3-9,15H2,1-2H3,(H,41,42)(H,35,36,40)/t16-,17?/m1/s1.

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

2-[4-[5-[[4-[3-chloro-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 638.12 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[[4-[3-chloro-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 129016452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).