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

C20H14F2N2O3 — CID 95166354

IUPAC(7S)-1,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILESO=C1C[C@@H](c2cccc(F)c2)c2c(c(C(=O)O)cn2-c2cccc(F)c2)N1
InChIInChI=1S/C20H14F2N2O3/c21-12-4-1-3-11(7-12)15-9-17(25)23-18-16(20(26)27)10-24(19(15)18)14-6-2-5-13(22)8-14/h1-8,10,15H,9H2,(H,23,25)(H,26,27)/t15-/m0/s1
InChIKeyABSSGPYIXKQBOD-HNNXBMFYSA-N
MW368.34 g/mol
LogP3.93
Rot. Bonds3

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

(7S)-1,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (PubChem CID 95166354) has the molecular formula C20H14F2N2O3 and a molecular weight of 368.34 g/mol. Its IUPAC name is (7S)-1,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(7S)-1,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
PubChem CID95166354
Molecular FormulaC20H14F2N2O3
Molecular Weight368.34 g/mol
Exact Mass368.10
IUPAC Name(7S)-1,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILESO=C1C[C@@H](c2cccc(F)c2)c2c(c(C(=O)O)cn2-c2cccc(F)c2)N1
InChIInChI=1S/C20H14F2N2O3/c21-12-4-1-3-11(7-12)15-9-17(25)23-18-16(20(26)27)10-24(19(15)18)14-6-2-5-13(22)8-14/h1-8,10,15H,9H2,(H,23,25)(H,26,27)/t15-/m0/s1
InChIKeyABSSGPYIXKQBOD-HNNXBMFYSA-N
XLogP3.93
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(7S)-1-(3-fluorophenyl)-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51688835
7-(3-fluorophenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 46948993
1-(3-fluorophenyl)-7-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51043663
1-(3-fluorophenyl)-5-oxo-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51049024
(7R)-1,7-bis(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 95166494
(7S)-1-(3-chlorophenyl)-7-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51688869
(7R)-7-(4-carboxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51971920
1-(2-fluorophenyl)-7-(3-hydroxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 52996332
(7S)-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51971965
(7S)-5-oxo-1-phenyl-7-pyridin-3-yl-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51974956
(7S)-7-(4-methoxyphenyl)-5-oxo-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51974988
(7R)-7-[4-(2-amino-2-oxoethoxy)phenyl]-1-(3,5-difluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 52901329

Frequently Asked Questions

What is the IUPAC name of (7S)-1,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The IUPAC name of (7S)-1,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (CID 95166354) is (7S)-1,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.
What is the SMILES notation for (7S)-1,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The canonical SMILES for (7S)-1,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is O=C1C[C@@H](c2cccc(F)c2)c2c(c(C(=O)O)cn2-c2cccc(F)c2)N1.
What is the InChIKey of (7S)-1,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The InChIKey is ABSSGPYIXKQBOD-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H14F2N2O3/c21-12-4-1-3-11(7-12)15-9-17(25)23-18-16(20(26)27)10-24(19(15)18)14-6-2-5-13(22)8-14/h1-8,10,15H,9H2,(H,23,25)(H,26,27)/t15-/m0/s1.
What are the key properties of (7S)-1,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
(7S)-1,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 368.34 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 95166354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).