(2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid

C25H19Cl2F3N2O4 — CID 44561969

IUPAC(2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1c(Oc2ccc(Cl)cc2)c2ccc(C(F)(F)F)nc2n1Cc1ccc(Cl)c(O[C@@H](C)C(=O)O)c1
InChIInChI=1S/C25H19Cl2F3N2O4/c1-13-22(36-17-6-4-16(26)5-7-17)18-8-10-21(25(28,29)30)31-23(18)32(13)12-15-3-9-19(27)20(11-15)35-14(2)24(33)34/h3-11,14H,12H2,1-2H3,(H,33,34)/t14-/m0/s1
InChIKeySAGDKSKVPMPQCM-AWEZNQCLSA-N
MW539.34 g/mol
LogP7.36
Rot. Bonds7

About (2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid

(2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 44561969) has the molecular formula C25H19Cl2F3N2O4 and a molecular weight of 539.34 g/mol. Its IUPAC name is (2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid
PubChem CID44561969
Molecular FormulaC25H19Cl2F3N2O4
Molecular Weight539.34 g/mol
Exact Mass538.07
IUPAC Name(2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1c(Oc2ccc(Cl)cc2)c2ccc(C(F)(F)F)nc2n1Cc1ccc(Cl)c(O[C@@H](C)C(=O)O)c1
InChIInChI=1S/C25H19Cl2F3N2O4/c1-13-22(36-17-6-4-16(26)5-7-17)18-8-10-21(25(28,29)30)31-23(18)32(13)12-15-3-9-19(27)20(11-15)35-14(2)24(33)34/h3-11,14H,12H2,1-2H3,(H,33,34)/t14-/m0/s1
InChIKeySAGDKSKVPMPQCM-AWEZNQCLSA-N
XLogP7.36
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.34
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
CID 18438771
(2R)-2-[2-chloro-5-[[3-(4-chlorophenyl)sulfanyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
CID 58818342
2-[4-chloro-3-[[3-(4-methoxyphenoxy)-2-methyl-6-(trifluoromethyl)indol-1-yl]methyl]phenoxy]propanoic acid
CID 18438929
3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)-1H-indole;2-methylpropyl (2S)-2-[5-(bromomethyl)-2-chlorophenoxy]propanoate;2-methylpropyl (2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate
CID 158825135
(2R)-2-[2-chloro-5-[[3-(4-chlorobenzoyl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid
CID 56925892
2-(2-chloro-5-fluorophenoxy)propanoic acid
CID 126975852
(2S)-2-(2,5-dichlorophenoxy)propanoic acid
CID 41097405
2-[3-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-3-methylbutanoate
CID 58818285
(2R)-2-[2-chloro-5-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]phenoxy]propanoic acid
CID 56925998
(2R)-2-[2-chloro-5-[[3-(5-methyl-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid
CID 56925994
(2S)-2-[4-chloro-3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
CID 58818371
(2R)-2-[4-chloro-3-[[7-(4-chlorobenzoyl)-6-methylpyrrolo[2,3-b]pyrazin-5-yl]methyl]phenoxy]propanoic acid
CID 25165757

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of (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) is (2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid is Cc1c(Oc2ccc(Cl)cc2)c2ccc(C(F)(F)F)nc2n1Cc1ccc(Cl)c(O[C@@H](C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is SAGDKSKVPMPQCM-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H19Cl2F3N2O4/c1-13-22(36-17-6-4-16(26)5-7-17)18-8-10-21(25(28,29)30)31-23(18)32(13)12-15-3-9-19(27)20(11-15)35-14(2)24(33)34/h3-11,14H,12H2,1-2H3,(H,33,34)/t14-/m0/s1.
What are the key properties of (2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
(2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 539.34 g/mol, XLogP of 7.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 44561969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).