2-[3-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoylamino]ethanesulfonic acid

C30H31F3N6O5S — CID 145433369

IUPAC2-[3-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoylamino]ethanesulfonic acid
SMILESN#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(-c3ccc(CCC(=O)NCCS(=O)(=O)O)cc3)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C30H31F3N6O5S/c31-30(32,33)29-37-24(23-10-7-20(8-11-23)9-12-27(40)35-15-17-45(42,43)44)18-26(38-29)39-16-1-2-25(39)28(41)36-14-13-21-3-5-22(19-34)6-4-21/h3-8,10-11,18,25H,1-2,9,12-17H2,(H,35,40)(H,36,41)(H,42,43,44)/t25-/m0/s1
InChIKeyJRMAASPPNBIZIT-VWLOTQADSA-N
MW644.68 g/mol
LogP3.30
Rot. Bonds12

About 2-[3-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoylamino]ethanesulfonic acid

2-[3-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoylamino]ethanesulfonic acid (PubChem CID 145433369) has the molecular formula C30H31F3N6O5S and a molecular weight of 644.68 g/mol. Its IUPAC name is 2-[3-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[3-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoylamino]ethanesulfonic acid
PubChem CID145433369
Molecular FormulaC30H31F3N6O5S
Molecular Weight644.68 g/mol
Exact Mass644.20
IUPAC Name2-[3-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoylamino]ethanesulfonic acid
SMILESN#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(-c3ccc(CCC(=O)NCCS(=O)(=O)O)cc3)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C30H31F3N6O5S/c31-30(32,33)29-37-24(23-10-7-20(8-11-23)9-12-27(40)35-15-17-45(42,43)44)18-26(38-29)39-16-1-2-25(39)28(41)36-14-13-21-3-5-22(19-34)6-4-21/h3-8,10-11,18,25H,1-2,9,12-17H2,(H,35,40)(H,36,41)(H,42,43,44)/t25-/m0/s1
InChIKeyJRMAASPPNBIZIT-VWLOTQADSA-N
XLogP3.30
TPSA165.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.68
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]ethylcarbamoylamino]propane-1-sulfonic acid
CID 146217686
(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)-1-[6-[4-(aminomethyl)phenyl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
CID 146218257
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-propylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 162143124
N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-ethoxyphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146218015
N-[2-(4-cyanophenyl)ethyl]-1-[6-(5-methylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146218016
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
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
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 145433427
(2R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 90654565
(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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoylamino]ethanesulfonic acid?
The IUPAC name of 2-[3-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoylamino]ethanesulfonic acid (CID 145433369) is 2-[3-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[3-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoylamino]ethanesulfonic acid?
The canonical SMILES for 2-[3-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoylamino]ethanesulfonic acid is N#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(-c3ccc(CCC(=O)NCCS(=O)(=O)O)cc3)nc(C(F)(F)F)n2)cc1.
What is the InChIKey of 2-[3-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoylamino]ethanesulfonic acid?
The InChIKey is JRMAASPPNBIZIT-VWLOTQADSA-N. The full InChI is InChI=1S/C30H31F3N6O5S/c31-30(32,33)29-37-24(23-10-7-20(8-11-23)9-12-27(40)35-15-17-45(42,43)44)18-26(38-29)39-16-1-2-25(39)28(41)36-14-13-21-3-5-22(19-34)6-4-21/h3-8,10-11,18,25H,1-2,9,12-17H2,(H,35,40)(H,36,41)(H,42,43,44)/t25-/m0/s1.
What are the key properties of 2-[3-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoylamino]ethanesulfonic acid?
2-[3-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoylamino]ethanesulfonic acid has a molecular weight of 644.68 g/mol, XLogP of 3.30, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoylamino]ethanesulfonic acid is sourced from PubChem (CID 145433369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).