(2S)-1-[6-[4-[2-(2-aminoethylsulfonylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide

C28H37F3N8O3S — CID 146218086

About (2S)-1-[6-[4-[2-(2-aminoethylsulfonylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide

(2S)-1-[6-[4-[2-(2-aminoethylsulfonylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 146218086) has the molecular formula C28H37F3N8O3S and a molecular weight of 622.72 g/mol. Its IUPAC name is (2S)-1-[6-[4-[2-(2-aminoethylsulfonylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[6-[4-[2-(2-aminoethylsulfonylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 146218086
• Molecular Formula: C28H37F3N8O3S
• Molecular Weight: 622.72 g/mol
• Exact Mass: 622.27
• IUPAC Name: (2S)-1-[6-[4-[2-(2-aminoethylsulfonylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
• SMILES: N#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCNS(=O)(=O)CCN)CC3)nc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C28H37F3N8O3S/c29-28(30,31)27-36-24(38-15-9-21(10-16-38)8-13-35-43(41,42)17-11-32)18-25(37-27)39-14-1-2-23(39)26(40)34-12-7-20-3-5-22(19-33)6-4-20/h3-6,18,21,23,35H,1-2,7-17,32H2,(H,34,40)/t23-/m0/s1
• InChIKey: CRTOGYWYJUDKGG-QHCPKHFHSA-N
• XLogP: 2.18
• TPSA: 157.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.72
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-[4-[2-(2-aminoethylsulfonylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[6-[4-[2-(2-aminoethylsulfonylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide (CID 146218086) is (2S)-1-[6-[4-[2-(2-aminoethylsulfonylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[6-[4-[2-(2-aminoethylsulfonylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[6-[4-[2-(2-aminoethylsulfonylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide is N#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCNS(=O)(=O)CCN)CC3)nc(C(F)(F)F)n2)cc1.

What is the InChIKey of (2S)-1-[6-[4-[2-(2-aminoethylsulfonylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide?

The InChIKey is CRTOGYWYJUDKGG-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H37F3N8O3S/c29-28(30,31)27-36-24(38-15-9-21(10-16-38)8-13-35-43(41,42)17-11-32)18-25(37-27)39-14-1-2-23(39)26(40)34-12-7-20-3-5-22(19-33)6-4-20/h3-6,18,21,23,35H,1-2,7-17,32H2,(H,34,40)/t23-/m0/s1.

What are the key properties of (2S)-1-[6-[4-[2-(2-aminoethylsulfonylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide?

(2S)-1-[6-[4-[2-(2-aminoethylsulfonylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 622.72 g/mol, XLogP of 2.18, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[6-[4-[2-(2-aminoethylsulfonylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146218086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).