3-[4-[5-[[4-[3-cyano-5-(trifluoromethyl)phenyl]-5-[(2-phosphanylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoic acid

C29H32F3N8O3PS — CID 163411523

About 3-[4-[5-[[4-[3-cyano-5-(trifluoromethyl)phenyl]-5-[(2-phosphanylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoic acid

3-[4-[5-[[4-[3-cyano-5-(trifluoromethyl)phenyl]-5-[(2-phosphanylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoic acid (PubChem CID 163411523) has the molecular formula C29H32F3N8O3PS and a molecular weight of 660.66 g/mol. Its IUPAC name is 3-[4-[5-[[4-[3-cyano-5-(trifluoromethyl)phenyl]-5-[(2-phosphanylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-[[4-[3-cyano-5-(trifluoromethyl)phenyl]-5-[(2-phosphanylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoic acid
• PubChem CID: 163411523
• Molecular Formula: C29H32F3N8O3PS
• Molecular Weight: 660.66 g/mol
• Exact Mass: 660.20
• IUPAC Name: 3-[4-[5-[[4-[3-cyano-5-(trifluoromethyl)phenyl]-5-[(2-phosphanylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoic acid
• SMILES: CC1CN(CCC(=O)O)CCN1c1cnc(C(=O)Nc2nc(-c3cc(C#N)cc(C(F)(F)F)c3)c(CN3CCCC3P)s2)cn1
• InChI: InChI=1S/C29H32F3N8O3PS/c1-17-15-38(6-4-25(41)42)7-8-40(17)23-14-34-21(13-35-23)27(43)37-28-36-26(22(45-28)16-39-5-2-3-24(39)44)19-9-18(12-33)10-20(11-19)29(30,31)32/h9-11,13-14,17,24H,2-8,15-16,44H2,1H3,(H,41,42)(H,36,37,43)
• InChIKey: AAXGBBCZRGIQTF-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 138.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.66
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[4-[3-cyano-5-(trifluoromethyl)phenyl]-5-[(2-phosphanylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoic acid?

The IUPAC name of 3-[4-[5-[[4-[3-cyano-5-(trifluoromethyl)phenyl]-5-[(2-phosphanylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoic acid (CID 163411523) is 3-[4-[5-[[4-[3-cyano-5-(trifluoromethyl)phenyl]-5-[(2-phosphanylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoic acid.

What is the SMILES notation for 3-[4-[5-[[4-[3-cyano-5-(trifluoromethyl)phenyl]-5-[(2-phosphanylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoic acid?

The canonical SMILES for 3-[4-[5-[[4-[3-cyano-5-(trifluoromethyl)phenyl]-5-[(2-phosphanylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoic acid is CC1CN(CCC(=O)O)CCN1c1cnc(C(=O)Nc2nc(-c3cc(C#N)cc(C(F)(F)F)c3)c(CN3CCCC3P)s2)cn1.

What is the InChIKey of 3-[4-[5-[[4-[3-cyano-5-(trifluoromethyl)phenyl]-5-[(2-phosphanylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoic acid?

The InChIKey is AAXGBBCZRGIQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N8O3PS/c1-17-15-38(6-4-25(41)42)7-8-40(17)23-14-34-21(13-35-23)27(43)37-28-36-26(22(45-28)16-39-5-2-3-24(39)44)19-9-18(12-33)10-20(11-19)29(30,31)32/h9-11,13-14,17,24H,2-8,15-16,44H2,1H3,(H,41,42)(H,36,37,43).

What are the key properties of 3-[4-[5-[[4-[3-cyano-5-(trifluoromethyl)phenyl]-5-[(2-phosphanylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoic acid?

3-[4-[5-[[4-[3-cyano-5-(trifluoromethyl)phenyl]-5-[(2-phosphanylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoic acid has a molecular weight of 660.66 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[[4-[3-cyano-5-(trifluoromethyl)phenyl]-5-[(2-phosphanylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoic acid is sourced from PubChem (CID 163411523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).