(7S)-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

C22H19FN2O5 — CID 51971965

IUPAC(7S)-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4ccc(F)cc4)c32)cc1OC
InChIInChI=1S/C22H19FN2O5/c1-29-17-8-3-12(9-18(17)30-2)15-10-19(26)24-20-16(22(27)28)11-25(21(15)20)14-6-4-13(23)5-7-14/h3-9,11,15H,10H2,1-2H3,(H,24,26)(H,27,28)/t15-/m0/s1
InChIKeyPDAVTFSDVFPEMO-HNNXBMFYSA-N
MW410.40 g/mol
LogP3.81
Rot. Bonds5

About (7S)-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

(7S)-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (PubChem CID 51971965) has the molecular formula C22H19FN2O5 and a molecular weight of 410.40 g/mol. Its IUPAC name is (7S)-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
PubChem CID51971965
Molecular FormulaC22H19FN2O5
Molecular Weight410.40 g/mol
Exact Mass410.13
IUPAC Name(7S)-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4ccc(F)cc4)c32)cc1OC
InChIInChI=1S/C22H19FN2O5/c1-29-17-8-3-12(9-18(17)30-2)15-10-19(26)24-20-16(22(27)28)11-25(21(15)20)14-6-4-13(23)5-7-14/h3-9,11,15H,10H2,1-2H3,(H,24,26)(H,27,28)/t15-/m0/s1
InChIKeyPDAVTFSDVFPEMO-HNNXBMFYSA-N
XLogP3.81
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-1-(4-fluorophenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51971952
(7R)-1,7-bis(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 95166494
(7S)-7-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51973336
(7S)-7-(2,3-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51973762
7-(3-fluorophenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 46948993
(7R)-7-(4-carboxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51971920
(7S)-1,7-bis(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51974695
1-(3-fluorophenyl)-7-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51043663
(7S)-7-[4-(2-amino-2-oxoethoxy)phenyl]-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51973258
(7S)-1-(3-fluorophenyl)-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51688835
(7S)-7-(4-methoxyphenyl)-5-oxo-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51974988
(7S)-7-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51974398

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The IUPAC name of (7S)-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (CID 51971965) is (7S)-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.
What is the SMILES notation for (7S)-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The canonical SMILES for (7S)-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is COc1ccc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4ccc(F)cc4)c32)cc1OC.
What is the InChIKey of (7S)-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The InChIKey is PDAVTFSDVFPEMO-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H19FN2O5/c1-29-17-8-3-12(9-18(17)30-2)15-10-19(26)24-20-16(22(27)28)11-25(21(15)20)14-6-4-13(23)5-7-14/h3-9,11,15H,10H2,1-2H3,(H,24,26)(H,27,28)/t15-/m0/s1.
What are the key properties of (7S)-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
(7S)-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 410.40 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 51971965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).