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

C28H33F3N6O3 — CID 145433270

IUPAC4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid
SMILESN#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCCC(=O)O)CC3)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C28H33F3N6O3/c29-28(30,31)27-34-23(36-15-11-19(12-16-36)3-1-5-25(38)39)17-24(35-27)37-14-2-4-22(37)26(40)33-13-10-20-6-8-21(18-32)9-7-20/h6-9,17,19,22H,1-5,10-16H2,(H,33,40)(H,38,39)/t22-/m0/s1
InChIKeyJTYQZQVKGTVSBX-QFIPXVFZSA-N
MW558.61 g/mol
LogP4.17
Rot. Bonds10

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

4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid (PubChem CID 145433270) has the molecular formula C28H33F3N6O3 and a molecular weight of 558.61 g/mol. Its IUPAC name is 4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid
PubChem CID145433270
Molecular FormulaC28H33F3N6O3
Molecular Weight558.61 g/mol
Exact Mass558.26
IUPAC Name4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid
SMILESN#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCCC(=O)O)CC3)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C28H33F3N6O3/c29-28(30,31)27-34-23(36-15-11-19(12-16-36)3-1-5-25(38)39)17-24(35-27)37-14-2-4-22(37)26(40)33-13-10-20-6-8-21(18-32)9-7-20/h6-9,17,19,22H,1-5,10-16H2,(H,33,40)(H,38,39)/t22-/m0/s1
InChIKeyJTYQZQVKGTVSBX-QFIPXVFZSA-N
XLogP4.17
TPSA122.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654587
4-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]cyclohexane-1-carboxylic acid
CID 90654600
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 90654566
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-2-carboxamide
CID 90654563
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 90654564
(2R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 90654565
(2R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 90654567
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654588
1-[6-[(3R)-3-[2-(4-cyanophenyl)ethylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 90654593
1-[6-[(3R)-3-[2-(4-cyanophenyl)ethylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid
CID 90654594
(2S)-2-[[1-[5-fluoro-6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]piperidine-3-carbonyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid
CID 60070278
(2S)-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]-3-[4-(2-methylphenyl)phenyl]propanoic acid
CID 60110395

Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid?
The IUPAC name of 4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid (CID 145433270) is 4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid.
What is the SMILES notation for 4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid?
The canonical SMILES for 4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid is N#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCCC(=O)O)CC3)nc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid?
The InChIKey is JTYQZQVKGTVSBX-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H33F3N6O3/c29-28(30,31)27-34-23(36-15-11-19(12-16-36)3-1-5-25(38)39)17-24(35-27)37-14-2-4-22(37)26(40)33-13-10-20-6-8-21(18-32)9-7-20/h6-9,17,19,22H,1-5,10-16H2,(H,33,40)(H,38,39)/t22-/m0/s1.
What are the key properties of 4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid?
4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid has a molecular weight of 558.61 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid is sourced from PubChem (CID 145433270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).