3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]-cyanocarbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid

C25H25ClF3N7O5S — CID 87246089

About 3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]-cyanocarbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid

3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]-cyanocarbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid (PubChem CID 87246089) has the molecular formula C25H25ClF3N7O5S and a molecular weight of 628.03 g/mol. Its IUPAC name is 3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]-cyanocarbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]-cyanocarbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid
• PubChem CID: 87246089
• Molecular Formula: C25H25ClF3N7O5S
• Molecular Weight: 628.03 g/mol
• Exact Mass: 627.13
• IUPAC Name: 3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]-cyanocarbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid
• SMILES: CC(C)N1CCC(C(N(C#N)C(=O)c2cc(C(=O)O)n(Cc3cc(-c4ccc(Cl)s4)on3)n2)C(F)(F)F)C(C(N)=O)C1
• InChI: InChI=1S/C25H25ClF3N7O5S/c1-12(2)34-6-5-14(15(10-34)22(31)37)21(25(27,28)29)35(11-30)23(38)16-8-17(24(39)40)36(32-16)9-13-7-18(41-33-13)19-3-4-20(26)42-19/h3-4,7-8,12,14-15,21H,5-6,9-10H2,1-2H3,(H2,31,37)(H,39,40)
• InChIKey: GUGLNZGXGRIQIL-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 171.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.03
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]-cyanocarbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid?

The IUPAC name of 3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]-cyanocarbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid (CID 87246089) is 3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]-cyanocarbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid.

What is the SMILES notation for 3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]-cyanocarbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid?

The canonical SMILES for 3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]-cyanocarbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid is CC(C)N1CCC(C(N(C#N)C(=O)c2cc(C(=O)O)n(Cc3cc(-c4ccc(Cl)s4)on3)n2)C(F)(F)F)C(C(N)=O)C1.

What is the InChIKey of 3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]-cyanocarbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid?

The InChIKey is GUGLNZGXGRIQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N7O5S/c1-12(2)34-6-5-14(15(10-34)22(31)37)21(25(27,28)29)35(11-30)23(38)16-8-17(24(39)40)36(32-16)9-13-7-18(41-33-13)19-3-4-20(26)42-19/h3-4,7-8,12,14-15,21H,5-6,9-10H2,1-2H3,(H2,31,37)(H,39,40).

What are the key properties of 3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]-cyanocarbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid?

3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]-cyanocarbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid has a molecular weight of 628.03 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]-cyanocarbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 87246089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).