3-[4-[6-[[5-[[(2S,5R)-2-amino-5-pentylpyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid

C31H39ClF4N8O2S — CID 130254307

About 3-[4-[6-[[5-[[(2S,5R)-2-amino-5-pentylpyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid

3-[4-[6-[[5-[[(2S,5R)-2-amino-5-pentylpyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid (PubChem CID 130254307) has the molecular formula C31H39ClF4N8O2S and a molecular weight of 699.22 g/mol. Its IUPAC name is 3-[4-[6-[[5-[[(2S,5R)-2-amino-5-pentylpyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[6-[[5-[[(2S,5R)-2-amino-5-pentylpyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid
• PubChem CID: 130254307
• Molecular Formula: C31H39ClF4N8O2S
• Molecular Weight: 699.22 g/mol
• Exact Mass: 698.25
• IUPAC Name: 3-[4-[6-[[5-[[(2S,5R)-2-amino-5-pentylpyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid
• SMILES: CCCCC[C@@H]1CC[C@@H](N)N1Cc1sc(Nc2ncnc(N3CCN(CCC(=O)O)CC3)c2F)nc1-c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C31H39ClF4N8O2S/c1-2-3-4-5-20-7-9-24(37)44(20)17-23-27(19-6-8-22(32)21(16-19)31(34,35)36)40-30(47-23)41-28-26(33)29(39-18-38-28)43-14-12-42(13-15-43)11-10-25(45)46/h6,8,16,18,20,24H,2-5,7,9-15,17,37H2,1H3,(H,45,46)(H,38,39,40,41)/t20-,24+/m1/s1
• InChIKey: PSLIYPDEMCPGAB-YKSBVNFPSA-N
• XLogP: 6.58
• TPSA: 123.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.22
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[[5-[[(2S,5R)-2-amino-5-pentylpyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid?

The IUPAC name of 3-[4-[6-[[5-[[(2S,5R)-2-amino-5-pentylpyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid (CID 130254307) is 3-[4-[6-[[5-[[(2S,5R)-2-amino-5-pentylpyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid.

What is the SMILES notation for 3-[4-[6-[[5-[[(2S,5R)-2-amino-5-pentylpyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid?

The canonical SMILES for 3-[4-[6-[[5-[[(2S,5R)-2-amino-5-pentylpyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid is CCCCC[C@@H]1CC[C@@H](N)N1Cc1sc(Nc2ncnc(N3CCN(CCC(=O)O)CC3)c2F)nc1-c1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 3-[4-[6-[[5-[[(2S,5R)-2-amino-5-pentylpyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid?

The InChIKey is PSLIYPDEMCPGAB-YKSBVNFPSA-N. The full InChI is InChI=1S/C31H39ClF4N8O2S/c1-2-3-4-5-20-7-9-24(37)44(20)17-23-27(19-6-8-22(32)21(16-19)31(34,35)36)40-30(47-23)41-28-26(33)29(39-18-38-28)43-14-12-42(13-15-43)11-10-25(45)46/h6,8,16,18,20,24H,2-5,7,9-15,17,37H2,1H3,(H,45,46)(H,38,39,40,41)/t20-,24+/m1/s1.

What are the key properties of 3-[4-[6-[[5-[[(2S,5R)-2-amino-5-pentylpyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid?

3-[4-[6-[[5-[[(2S,5R)-2-amino-5-pentylpyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid has a molecular weight of 699.22 g/mol, XLogP of 6.58, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[[5-[[(2S,5R)-2-amino-5-pentylpyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 130254307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).