(3R)-3-[[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylic acid

C24H22N4O3 — CID 118644244

IUPAC(3R)-3-[[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylic acid
SMILESCc1ccc(-c2ncc(OC[C@@H]3CCN(C(=O)O)C3)nc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C24H22N4O3/c1-16-2-6-19(7-3-16)22-23(20-8-4-17(12-25)5-9-20)27-21(13-26-22)31-15-18-10-11-28(14-18)24(29)30/h2-9,13,18H,10-11,14-15H2,1H3,(H,29,30)/t18-/m1/s1
InChIKeyJFSDANSXSXGXGZ-GOSISDBHSA-N
MW414.47 g/mol
LogP4.37
Rot. Bonds5

About (3R)-3-[[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylic acid

(3R)-3-[[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 118644244) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is (3R)-3-[[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID118644244
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name(3R)-3-[[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylic acid
SMILESCc1ccc(-c2ncc(OC[C@@H]3CCN(C(=O)O)C3)nc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C24H22N4O3/c1-16-2-6-19(7-3-16)22-23(20-8-4-17(12-25)5-9-20)27-21(13-26-22)31-15-18-10-11-28(14-18)24(29)30/h2-9,13,18H,10-11,14-15H2,1H3,(H,29,30)/t18-/m1/s1
InChIKeyJFSDANSXSXGXGZ-GOSISDBHSA-N
XLogP4.37
TPSA99.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[[3-amino-5-chloro-6-(4-cyanophenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 118657445
4-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylic acid
CID 150205283
(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 89159066
4-[[(4-cyanobenzoyl)-methylamino]methyl]piperidine-1-carboxylic acid
CID 141379176
6-[3-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-3-carbonitrile
CID 64598709
(3R)-3-[[5-chloro-6-(4-cyanophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylic acid
CID 118917231
(3S)-3-[[5-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylic acid
CID 118278693
4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 63396004
4-(4-cyanophenyl)-N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-N,2-dimethylbenzamide
CID 71276800
cyclopropyl-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 110638549
1-[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]phenyl]ethylcarbamic acid
CID 118647559
4-[[6-(4-cyanophenoxy)-4-(4-ethylpiperidine-1-carbonyl)-2-pyridinyl]oxy]benzonitrile
CID 90984394

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylic acid (CID 118644244) is (3R)-3-[[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylic acid is Cc1ccc(-c2ncc(OC[C@@H]3CCN(C(=O)O)C3)nc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of (3R)-3-[[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is JFSDANSXSXGXGZ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-16-2-6-19(7-3-16)22-23(20-8-4-17(12-25)5-9-20)27-21(13-26-22)31-15-18-10-11-28(14-18)24(29)30/h2-9,13,18H,10-11,14-15H2,1H3,(H,29,30)/t18-/m1/s1.
What are the key properties of (3R)-3-[[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylic acid?
(3R)-3-[[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 414.47 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118644244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).