methyl 2-[2-aminoethylsulfonyl-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]amino]acetate

C31H41F3N8O5S — CID 146218160

About methyl 2-[2-aminoethylsulfonyl-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]amino]acetate

methyl 2-[2-aminoethylsulfonyl-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]amino]acetate (PubChem CID 146218160) has the molecular formula C31H41F3N8O5S and a molecular weight of 694.78 g/mol. Its IUPAC name is methyl 2-[2-aminoethylsulfonyl-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-aminoethylsulfonyl-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]amino]acetate
• PubChem CID: 146218160
• Molecular Formula: C31H41F3N8O5S
• Molecular Weight: 694.78 g/mol
• Exact Mass: 694.29
• IUPAC Name: methyl 2-[2-aminoethylsulfonyl-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]amino]acetate
• SMILES: COC(=O)CN(CCC1CCN(c2cc(N3CCC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1)S(=O)(=O)CCN
• InChI: InChI=1S/C31H41F3N8O5S/c1-47-28(43)21-41(48(45,46)18-12-35)17-11-23-9-15-40(16-10-23)26-19-27(39-30(38-26)31(32,33)34)42-14-2-3-25(42)29(44)37-13-8-22-4-6-24(20-36)7-5-22/h4-7,19,23,25H,2-3,8-18,21,35H2,1H3,(H,37,44)/t25-/m0/s1
• InChIKey: LTNMCHYAGNTOAJ-VWLOTQADSA-N
• XLogP: 2.06
• TPSA: 174.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.78
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-aminoethylsulfonyl-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]amino]acetate?

The IUPAC name of methyl 2-[2-aminoethylsulfonyl-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]amino]acetate (CID 146218160) is methyl 2-[2-aminoethylsulfonyl-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]amino]acetate.

What is the SMILES notation for methyl 2-[2-aminoethylsulfonyl-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]amino]acetate?

The canonical SMILES for methyl 2-[2-aminoethylsulfonyl-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]amino]acetate is COC(=O)CN(CCC1CCN(c2cc(N3CCC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1)S(=O)(=O)CCN.

What is the InChIKey of methyl 2-[2-aminoethylsulfonyl-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]amino]acetate?

The InChIKey is LTNMCHYAGNTOAJ-VWLOTQADSA-N. The full InChI is InChI=1S/C31H41F3N8O5S/c1-47-28(43)21-41(48(45,46)18-12-35)17-11-23-9-15-40(16-10-23)26-19-27(39-30(38-26)31(32,33)34)42-14-2-3-25(42)29(44)37-13-8-22-4-6-24(20-36)7-5-22/h4-7,19,23,25H,2-3,8-18,21,35H2,1H3,(H,37,44)/t25-/m0/s1.

What are the key properties of methyl 2-[2-aminoethylsulfonyl-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]amino]acetate?

methyl 2-[2-aminoethylsulfonyl-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]amino]acetate has a molecular weight of 694.78 g/mol, XLogP of 2.06, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-aminoethylsulfonyl-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]amino]acetate is sourced from PubChem (CID 146218160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).