2-[4-[1-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]ethanesulfonic acid

C31H39F3N6O5S — CID 146217583

About 2-[4-[1-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]ethanesulfonic acid

2-[4-[1-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]ethanesulfonic acid (PubChem CID 146217583) has the molecular formula C31H39F3N6O5S and a molecular weight of 664.75 g/mol. Its IUPAC name is 2-[4-[1-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[1-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]ethanesulfonic acid
• PubChem CID: 146217583
• Molecular Formula: C31H39F3N6O5S
• Molecular Weight: 664.75 g/mol
• Exact Mass: 664.27
• IUPAC Name: 2-[4-[1-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]ethanesulfonic acid
• SMILES: N#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCCC(=O)NCCS(=O)(=O)O)CC3)cc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C31H39F3N6O5S/c32-31(33,34)27-19-25(39-16-11-22(12-17-39)3-1-5-29(41)36-14-18-46(43,44)45)20-28(38-27)40-15-2-4-26(40)30(42)37-13-10-23-6-8-24(21-35)9-7-23/h6-9,19-20,22,26H,1-5,10-18H2,(H,36,41)(H,37,42)(H,43,44,45)/t26-/m0/s1
• InChIKey: PYQZGMCQNVDZKM-SANMLTNESA-N
• XLogP: 3.69
• TPSA: 155.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.75
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]ethanesulfonic acid?

The IUPAC name of 2-[4-[1-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]ethanesulfonic acid (CID 146217583) is 2-[4-[1-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]ethanesulfonic acid.

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

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

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

The InChIKey is PYQZGMCQNVDZKM-SANMLTNESA-N. The full InChI is InChI=1S/C31H39F3N6O5S/c32-31(33,34)27-19-25(39-16-11-22(12-17-39)3-1-5-29(41)36-14-18-46(43,44)45)20-28(38-27)40-15-2-4-26(40)30(42)37-13-10-23-6-8-24(21-35)9-7-23/h6-9,19-20,22,26H,1-5,10-18H2,(H,36,41)(H,37,42)(H,43,44,45)/t26-/m0/s1.

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

2-[4-[1-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]ethanesulfonic acid has a molecular weight of 664.75 g/mol, XLogP of 3.69, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]ethanesulfonic acid is sourced from PubChem (CID 146217583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).