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

C29H32ClF3N6O3S — CID 160744622

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

3-[4-[5-[2-[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 160744622) has the molecular formula C29H32ClF3N6O3S and a molecular weight of 637.13 g/mol. Its IUPAC name is 3-[4-[5-[2-[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-[2-[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
• PubChem CID: 160744622
• Molecular Formula: C29H32ClF3N6O3S
• Molecular Weight: 637.13 g/mol
• Exact Mass: 636.19
• IUPAC Name: 3-[4-[5-[2-[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
• SMILES: C[C@@H]1CCCN1Cc1sc(CC(=O)c2cnc(N3CCN(CCC(=O)O)CC3)cn2)nc1-c1cc(Cl)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H32ClF3N6O3S/c1-18-3-2-5-39(18)17-24-28(19-11-20(29(31,32)33)13-21(30)12-19)36-26(43-24)14-23(40)22-15-35-25(16-34-22)38-9-7-37(8-10-38)6-4-27(41)42/h11-13,15-16,18H,2-10,14,17H2,1H3,(H,41,42)/t18-/m1/s1
• InChIKey: RWAQTSCJZAQRME-GOSISDBHSA-N
• XLogP: 5.28
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.13
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[4-[5-[2-[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (CID 160744622) is 3-[4-[5-[2-[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

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

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

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

The InChIKey is RWAQTSCJZAQRME-GOSISDBHSA-N. The full InChI is InChI=1S/C29H32ClF3N6O3S/c1-18-3-2-5-39(18)17-24-28(19-11-20(29(31,32)33)13-21(30)12-19)36-26(43-24)14-23(40)22-15-35-25(16-34-22)38-9-7-37(8-10-38)6-4-27(41)42/h11-13,15-16,18H,2-10,14,17H2,1H3,(H,41,42)/t18-/m1/s1.

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

3-[4-[5-[2-[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 637.13 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[2-[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 160744622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).