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]acetic acid

C27H29ClF3N7O3S — CID 129016556

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]acetic 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]acetic acid (PubChem CID 129016556) has the molecular formula C27H29ClF3N7O3S and a molecular weight of 624.09 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]acetic 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]acetic acid
• PubChem CID: 129016556
• Molecular Formula: C27H29ClF3N7O3S
• Molecular Weight: 624.09 g/mol
• Exact Mass: 623.17
• 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]acetic acid
• SMILES: C[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(CC(=O)O)CC3)cn2)nc1-c1cc(Cl)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H29ClF3N7O3S/c1-16-3-2-4-38(16)14-21-24(17-9-18(27(29,30)31)11-19(28)10-17)34-26(42-21)35-25(41)20-12-33-22(13-32-20)37-7-5-36(6-8-37)15-23(39)40/h9-13,16H,2-8,14-15H2,1H3,(H,39,40)(H,34,35,41)/t16-/m1/s1
• InChIKey: XOSWENDMTHPLET-MRXNPFEDSA-N
• XLogP: 4.72
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.09
LogP ≤ 5	4.72
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]acetic 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]acetic acid (CID 129016556) 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]acetic 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]acetic 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]acetic acid is C[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(CC(=O)O)CC3)cn2)nc1-c1cc(Cl)cc(C(F)(F)F)c1.

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]acetic acid?

The InChIKey is XOSWENDMTHPLET-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H29ClF3N7O3S/c1-16-3-2-4-38(16)14-21-24(17-9-18(27(29,30)31)11-19(28)10-17)34-26(42-21)35-25(41)20-12-33-22(13-32-20)37-7-5-36(6-8-37)15-23(39)40/h9-13,16H,2-8,14-15H2,1H3,(H,39,40)(H,34,35,41)/t16-/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]acetic 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]acetic acid has a molecular weight of 624.09 g/mol, XLogP of 4.72, 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]acetic acid is sourced from PubChem (CID 129016556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).