2-[3-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]ethanesulfonic acid

C30H39F3N8O5S — CID 146218449

About 2-[3-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]ethanesulfonic acid

2-[3-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]ethanesulfonic acid (PubChem CID 146218449) has the molecular formula C30H39F3N8O5S and a molecular weight of 680.75 g/mol. Its IUPAC name is 2-[3-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[3-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]ethanesulfonic acid
• PubChem CID: 146218449
• Molecular Formula: C30H39F3N8O5S
• Molecular Weight: 680.75 g/mol
• Exact Mass: 680.27
• IUPAC Name: 2-[3-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]ethanesulfonic acid
• SMILES: N#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCCNC(=O)NCCS(=O)(=O)O)CC3)nc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C30H39F3N8O5S/c31-30(32,33)28-38-25(40-16-10-21(11-17-40)3-1-12-36-29(43)37-14-18-47(44,45)46)19-26(39-28)41-15-2-4-24(41)27(42)35-13-9-22-5-7-23(20-34)8-6-22/h5-8,19,21,24H,1-4,9-18H2,(H,35,42)(H2,36,37,43)(H,44,45,46)/t24-/m0/s1
• InChIKey: AVNOQKAWGBMJSY-DEOSSOPVSA-N
• XLogP: 2.88
• TPSA: 180.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.75
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 2-[3-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]ethanesulfonic acid?

The IUPAC name of 2-[3-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]ethanesulfonic acid (CID 146218449) is 2-[3-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]ethanesulfonic acid.

What is the SMILES notation for 2-[3-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]ethanesulfonic acid?

The canonical SMILES for 2-[3-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]ethanesulfonic acid is N#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCCNC(=O)NCCS(=O)(=O)O)CC3)nc(C(F)(F)F)n2)cc1.

What is the InChIKey of 2-[3-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]ethanesulfonic acid?

The InChIKey is AVNOQKAWGBMJSY-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H39F3N8O5S/c31-30(32,33)28-38-25(40-16-10-21(11-17-40)3-1-12-36-29(43)37-14-18-47(44,45)46)19-26(39-28)41-15-2-4-24(41)27(42)35-13-9-22-5-7-23(20-34)8-6-22/h5-8,19,21,24H,1-4,9-18H2,(H,35,42)(H2,36,37,43)(H,44,45,46)/t24-/m0/s1.

What are the key properties of 2-[3-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]ethanesulfonic acid?

2-[3-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]ethanesulfonic acid has a molecular weight of 680.75 g/mol, XLogP of 2.88, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]ethanesulfonic acid is sourced from PubChem (CID 146218449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).