(2S)-2-[2-fluoro-5-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid

C27H25FN2O6 — CID 25164960

IUPAC(2S)-2-[2-fluoro-5-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid
SMILESCOc1ccc(C(=O)c2c(C)n(Cc3ccc(F)c(O[C@@H](C)C(=O)O)c3)c3nc(OC)ccc23)cc1
InChIInChI=1S/C27H25FN2O6/c1-15-24(25(31)18-6-8-19(34-3)9-7-18)20-10-12-23(35-4)29-26(20)30(15)14-17-5-11-21(28)22(13-17)36-16(2)27(32)33/h5-13,16H,14H2,1-4H3,(H,32,33)/t16-/m0/s1
InChIKeyGMZHLYZRKUZVCL-INIZCTEOSA-N
MW492.50 g/mol
LogP4.63
Rot. Bonds9

About (2S)-2-[2-fluoro-5-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid

(2S)-2-[2-fluoro-5-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 25164960) has the molecular formula C27H25FN2O6 and a molecular weight of 492.50 g/mol. Its IUPAC name is (2S)-2-[2-fluoro-5-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-fluoro-5-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid
PubChem CID25164960
Molecular FormulaC27H25FN2O6
Molecular Weight492.50 g/mol
Exact Mass492.17
IUPAC Name(2S)-2-[2-fluoro-5-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid
SMILESCOc1ccc(C(=O)c2c(C)n(Cc3ccc(F)c(O[C@@H](C)C(=O)O)c3)c3nc(OC)ccc23)cc1
InChIInChI=1S/C27H25FN2O6/c1-15-24(25(31)18-6-8-19(34-3)9-7-18)20-10-12-23(35-4)29-26(20)30(15)14-17-5-11-21(28)22(13-17)36-16(2)27(32)33/h5-13,16H,14H2,1-4H3,(H,32,33)/t16-/m0/s1
InChIKeyGMZHLYZRKUZVCL-INIZCTEOSA-N
XLogP4.63
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[2-fluoro-5-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-fluoro-5-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-fluoro-5-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid (CID 25164960) is (2S)-2-[2-fluoro-5-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-fluoro-5-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-fluoro-5-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid is COc1ccc(C(=O)c2c(C)n(Cc3ccc(F)c(O[C@@H](C)C(=O)O)c3)c3nc(OC)ccc23)cc1.
What is the InChIKey of (2S)-2-[2-fluoro-5-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is GMZHLYZRKUZVCL-INIZCTEOSA-N. The full InChI is InChI=1S/C27H25FN2O6/c1-15-24(25(31)18-6-8-19(34-3)9-7-18)20-10-12-23(35-4)29-26(20)30(15)14-17-5-11-21(28)22(13-17)36-16(2)27(32)33/h5-13,16H,14H2,1-4H3,(H,32,33)/t16-/m0/s1.
What are the key properties of (2S)-2-[2-fluoro-5-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
(2S)-2-[2-fluoro-5-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 492.50 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-fluoro-5-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 25164960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).