3-[2-[4-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]ethylcarbamoylamino]propane-1-sulfonic acid

C31H34F3N7O5S — CID 146217686

About 3-[2-[4-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]ethylcarbamoylamino]propane-1-sulfonic acid

3-[2-[4-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]ethylcarbamoylamino]propane-1-sulfonic acid (PubChem CID 146217686) has the molecular formula C31H34F3N7O5S and a molecular weight of 673.72 g/mol. Its IUPAC name is 3-[2-[4-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]ethylcarbamoylamino]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]ethylcarbamoylamino]propane-1-sulfonic acid
• PubChem CID: 146217686
• Molecular Formula: C31H34F3N7O5S
• Molecular Weight: 673.72 g/mol
• Exact Mass: 673.23
• IUPAC Name: 3-[2-[4-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]ethylcarbamoylamino]propane-1-sulfonic acid
• SMILES: N#Cc1ccc(CCNC(=O)C2CCCN2c2cc(-c3ccc(CCNC(=O)NCCCS(=O)(=O)O)cc3)nc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C31H34F3N7O5S/c32-31(33,34)29-39-25(24-10-8-22(9-11-24)13-16-38-30(43)37-14-2-18-47(44,45)46)19-27(40-29)41-17-1-3-26(41)28(42)36-15-12-21-4-6-23(20-35)7-5-21/h4-11,19,26H,1-3,12-18H2,(H,36,42)(H2,37,38,43)(H,44,45,46)
• InChIKey: DSEUADDJSVKCLN-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 177.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.72
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]ethylcarbamoylamino]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[4-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]ethylcarbamoylamino]propane-1-sulfonic acid (CID 146217686) is 3-[2-[4-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]ethylcarbamoylamino]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[4-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]ethylcarbamoylamino]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[4-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]ethylcarbamoylamino]propane-1-sulfonic acid is N#Cc1ccc(CCNC(=O)C2CCCN2c2cc(-c3ccc(CCNC(=O)NCCCS(=O)(=O)O)cc3)nc(C(F)(F)F)n2)cc1.

What is the InChIKey of 3-[2-[4-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]ethylcarbamoylamino]propane-1-sulfonic acid?

The InChIKey is DSEUADDJSVKCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N7O5S/c32-31(33,34)29-39-25(24-10-8-22(9-11-24)13-16-38-30(43)37-14-2-18-47(44,45)46)19-27(40-29)41-17-1-3-26(41)28(42)36-15-12-21-4-6-23(20-35)7-5-21/h4-11,19,26H,1-3,12-18H2,(H,36,42)(H2,37,38,43)(H,44,45,46).

What are the key properties of 3-[2-[4-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]ethylcarbamoylamino]propane-1-sulfonic acid?

3-[2-[4-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]ethylcarbamoylamino]propane-1-sulfonic acid has a molecular weight of 673.72 g/mol, XLogP of 3.48, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]ethylcarbamoylamino]propane-1-sulfonic acid is sourced from PubChem (CID 146217686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).