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

C27H25FN2O5 — CID 25058068

IUPAC(2S)-2-[4-fluoro-3-[[3-(4-methoxybenzoyl)-2,6-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid
SMILESCOc1ccc(C(=O)c2c(C)n(Cc3cc(O[C@@H](C)C(=O)O)ccc3F)c3nc(C)ccc23)cc1
InChIInChI=1S/C27H25FN2O5/c1-15-5-11-22-24(25(31)18-6-8-20(34-4)9-7-18)16(2)30(26(22)29-15)14-19-13-21(10-12-23(19)28)35-17(3)27(32)33/h5-13,17H,14H2,1-4H3,(H,32,33)/t17-/m0/s1
InChIKeyAKSHDZZBHIEERR-KRWDZBQOSA-N
MW476.50 g/mol
LogP4.93
Rot. Bonds8

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

(2S)-2-[4-fluoro-3-[[3-(4-methoxybenzoyl)-2,6-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 25058068) has the molecular formula C27H25FN2O5 and a molecular weight of 476.50 g/mol. Its IUPAC name is (2S)-2-[4-fluoro-3-[[3-(4-methoxybenzoyl)-2,6-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-fluoro-3-[[3-(4-methoxybenzoyl)-2,6-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid
PubChem CID25058068
Molecular FormulaC27H25FN2O5
Molecular Weight476.50 g/mol
Exact Mass476.17
IUPAC Name(2S)-2-[4-fluoro-3-[[3-(4-methoxybenzoyl)-2,6-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid
SMILESCOc1ccc(C(=O)c2c(C)n(Cc3cc(O[C@@H](C)C(=O)O)ccc3F)c3nc(C)ccc23)cc1
InChIInChI=1S/C27H25FN2O5/c1-15-5-11-22-24(25(31)18-6-8-20(34-4)9-7-18)16(2)30(26(22)29-15)14-19-13-21(10-12-23(19)28)35-17(3)27(32)33/h5-13,17H,14H2,1-4H3,(H,32,33)/t17-/m0/s1
InChIKeyAKSHDZZBHIEERR-KRWDZBQOSA-N
XLogP4.93
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-fluoro-3-[[3-(4-methoxybenzoyl)-2,6-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-fluoro-3-[[3-(4-methoxybenzoyl)-2,6-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid (CID 25058068) is (2S)-2-[4-fluoro-3-[[3-(4-methoxybenzoyl)-2,6-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-fluoro-3-[[3-(4-methoxybenzoyl)-2,6-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-fluoro-3-[[3-(4-methoxybenzoyl)-2,6-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid is COc1ccc(C(=O)c2c(C)n(Cc3cc(O[C@@H](C)C(=O)O)ccc3F)c3nc(C)ccc23)cc1.
What is the InChIKey of (2S)-2-[4-fluoro-3-[[3-(4-methoxybenzoyl)-2,6-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is AKSHDZZBHIEERR-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H25FN2O5/c1-15-5-11-22-24(25(31)18-6-8-20(34-4)9-7-18)16(2)30(26(22)29-15)14-19-13-21(10-12-23(19)28)35-17(3)27(32)33/h5-13,17H,14H2,1-4H3,(H,32,33)/t17-/m0/s1.
What are the key properties of (2S)-2-[4-fluoro-3-[[3-(4-methoxybenzoyl)-2,6-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
(2S)-2-[4-fluoro-3-[[3-(4-methoxybenzoyl)-2,6-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 476.50 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-fluoro-3-[[3-(4-methoxybenzoyl)-2,6-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 25058068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).