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

C26H29F3N8O — CID 146218095

IUPAC(2S)-1-[6-[4-(2-cyanoethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
SMILESN#CCCN1CCN(c2cc(N3CCC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C26H29F3N8O/c27-26(28,29)25-33-22(36-15-13-35(14-16-36)11-2-9-30)17-23(34-25)37-12-1-3-21(37)24(38)32-10-8-19-4-6-20(18-31)7-5-19/h4-7,17,21H,1-3,8,10-16H2,(H,32,38)/t21-/m0/s1
InChIKeyCPZQJJJBJUANRU-NRFANRHFSA-N
MW526.57 g/mol
LogP2.73
Rot. Bonds8

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

(2S)-1-[6-[4-(2-cyanoethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 146218095) has the molecular formula C26H29F3N8O and a molecular weight of 526.57 g/mol. Its IUPAC name is (2S)-1-[6-[4-(2-cyanoethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[6-[4-(2-cyanoethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID146218095
Molecular FormulaC26H29F3N8O
Molecular Weight526.57 g/mol
Exact Mass526.24
IUPAC Name(2S)-1-[6-[4-(2-cyanoethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
SMILESN#CCCN1CCN(c2cc(N3CCC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C26H29F3N8O/c27-26(28,29)25-33-22(36-15-13-35(14-16-36)11-2-9-30)17-23(34-25)37-12-1-3-21(37)24(38)32-10-8-19-4-6-20(18-31)7-5-19/h4-7,17,21H,1-3,8,10-16H2,(H,32,38)/t21-/m0/s1
InChIKeyCPZQJJJBJUANRU-NRFANRHFSA-N
XLogP2.73
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 90654565
N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 146217783
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146217779
(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
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146217673
N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146217677
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 145433427
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-propylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 162143124
(2S)-1-[6-[4-(aminomethyl)phenyl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
CID 146218257
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
N-[2-(4-cyanophenyl)ethyl]-1-[6-(5-methylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146218016
1-[6-[4-(2-cyanoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide
CID 146217793

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-[4-(2-cyanoethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[6-[4-(2-cyanoethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide (CID 146218095) is (2S)-1-[6-[4-(2-cyanoethyl)piperazin-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-cyanoethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[6-[4-(2-cyanoethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide is N#CCCN1CCN(c2cc(N3CCC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of (2S)-1-[6-[4-(2-cyanoethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is CPZQJJJBJUANRU-NRFANRHFSA-N. The full InChI is InChI=1S/C26H29F3N8O/c27-26(28,29)25-33-22(36-15-13-35(14-16-36)11-2-9-30)17-23(34-25)37-12-1-3-21(37)24(38)32-10-8-19-4-6-20(18-31)7-5-19/h4-7,17,21H,1-3,8,10-16H2,(H,32,38)/t21-/m0/s1.
What are the key properties of (2S)-1-[6-[4-(2-cyanoethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide?
(2S)-1-[6-[4-(2-cyanoethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 526.57 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-[4-(2-cyanoethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146218095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).