(2R)-2-[4-chloro-3-[[7-(4-chlorobenzoyl)-6-methylpyrrolo[2,3-b]pyrazin-5-yl]methyl]phenoxy]propanoic acid

C24H19Cl2N3O4 — CID 25165757

IUPAC(2R)-2-[4-chloro-3-[[7-(4-chlorobenzoyl)-6-methylpyrrolo[2,3-b]pyrazin-5-yl]methyl]phenoxy]propanoic acid
SMILESCc1c(C(=O)c2ccc(Cl)cc2)c2nccnc2n1Cc1cc(O[C@H](C)C(=O)O)ccc1Cl
InChIInChI=1S/C24H19Cl2N3O4/c1-13-20(22(30)15-3-5-17(25)6-4-15)21-23(28-10-9-27-21)29(13)12-16-11-18(7-8-19(16)26)33-14(2)24(31)32/h3-11,14H,12H2,1-2H3,(H,31,32)/t14-/m1/s1
InChIKeyNJOLUORVXZFHLS-CQSZACIVSA-N
MW484.34 g/mol
LogP5.18
Rot. Bonds7

About (2R)-2-[4-chloro-3-[[7-(4-chlorobenzoyl)-6-methylpyrrolo[2,3-b]pyrazin-5-yl]methyl]phenoxy]propanoic acid

(2R)-2-[4-chloro-3-[[7-(4-chlorobenzoyl)-6-methylpyrrolo[2,3-b]pyrazin-5-yl]methyl]phenoxy]propanoic acid (PubChem CID 25165757) has the molecular formula C24H19Cl2N3O4 and a molecular weight of 484.34 g/mol. Its IUPAC name is (2R)-2-[4-chloro-3-[[7-(4-chlorobenzoyl)-6-methylpyrrolo[2,3-b]pyrazin-5-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-chloro-3-[[7-(4-chlorobenzoyl)-6-methylpyrrolo[2,3-b]pyrazin-5-yl]methyl]phenoxy]propanoic acid
PubChem CID25165757
Molecular FormulaC24H19Cl2N3O4
Molecular Weight484.34 g/mol
Exact Mass483.08
IUPAC Name(2R)-2-[4-chloro-3-[[7-(4-chlorobenzoyl)-6-methylpyrrolo[2,3-b]pyrazin-5-yl]methyl]phenoxy]propanoic acid
SMILESCc1c(C(=O)c2ccc(Cl)cc2)c2nccnc2n1Cc1cc(O[C@H](C)C(=O)O)ccc1Cl
InChIInChI=1S/C24H19Cl2N3O4/c1-13-20(22(30)15-3-5-17(25)6-4-15)21-23(28-10-9-27-21)29(13)12-16-11-18(7-8-19(16)26)33-14(2)24(31)32/h3-11,14H,12H2,1-2H3,(H,31,32)/t14-/m1/s1
InChIKeyNJOLUORVXZFHLS-CQSZACIVSA-N
XLogP5.18
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.34
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[4-chloro-3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
CID 58818371
(2R)-2-[3-[[3-(4-methoxybenzoyl)-2,4-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid
CID 25164555
2-(3,4-dichlorophenoxy)propanoic acid;ethane
CID 142915874
2-[3-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid
CID 71075698
2-[4-chloro-3-[[3-(4-methoxyphenoxy)-2-methyl-6-(trifluoromethyl)indol-1-yl]methyl]phenoxy]propanoic acid
CID 18438929
(2R)-2-[3-[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]-4-fluorophenoxy]propanoic acid
CID 69315549
(2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]methyl]phenoxy]propanoic acid
CID 25166141
2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid
CID 67571013
2-[4-chloro-3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
CID 18438903
(2S)-2-[4-chloro-3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
CID 44582932
(2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid
CID 44561969
(2S)-2-(3-bromo-4-chlorophenoxy)propanoic acid
CID 138684246

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-chloro-3-[[7-(4-chlorobenzoyl)-6-methylpyrrolo[2,3-b]pyrazin-5-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[4-chloro-3-[[7-(4-chlorobenzoyl)-6-methylpyrrolo[2,3-b]pyrazin-5-yl]methyl]phenoxy]propanoic acid (CID 25165757) is (2R)-2-[4-chloro-3-[[7-(4-chlorobenzoyl)-6-methylpyrrolo[2,3-b]pyrazin-5-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[4-chloro-3-[[7-(4-chlorobenzoyl)-6-methylpyrrolo[2,3-b]pyrazin-5-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[4-chloro-3-[[7-(4-chlorobenzoyl)-6-methylpyrrolo[2,3-b]pyrazin-5-yl]methyl]phenoxy]propanoic acid is Cc1c(C(=O)c2ccc(Cl)cc2)c2nccnc2n1Cc1cc(O[C@H](C)C(=O)O)ccc1Cl.
What is the InChIKey of (2R)-2-[4-chloro-3-[[7-(4-chlorobenzoyl)-6-methylpyrrolo[2,3-b]pyrazin-5-yl]methyl]phenoxy]propanoic acid?
The InChIKey is NJOLUORVXZFHLS-CQSZACIVSA-N. The full InChI is InChI=1S/C24H19Cl2N3O4/c1-13-20(22(30)15-3-5-17(25)6-4-15)21-23(28-10-9-27-21)29(13)12-16-11-18(7-8-19(16)26)33-14(2)24(31)32/h3-11,14H,12H2,1-2H3,(H,31,32)/t14-/m1/s1.
What are the key properties of (2R)-2-[4-chloro-3-[[7-(4-chlorobenzoyl)-6-methylpyrrolo[2,3-b]pyrazin-5-yl]methyl]phenoxy]propanoic acid?
(2R)-2-[4-chloro-3-[[7-(4-chlorobenzoyl)-6-methylpyrrolo[2,3-b]pyrazin-5-yl]methyl]phenoxy]propanoic acid has a molecular weight of 484.34 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-chloro-3-[[7-(4-chlorobenzoyl)-6-methylpyrrolo[2,3-b]pyrazin-5-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 25165757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).