(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

C22H18FN3O5 — CID 51973258

IUPAC(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
SMILESNC(=O)COc1ccc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4ccc(F)cc4)c32)cc1
InChIInChI=1S/C22H18FN3O5/c23-13-3-5-14(6-4-13)26-10-17(22(29)30)20-21(26)16(9-19(28)25-20)12-1-7-15(8-2-12)31-11-18(24)27/h1-8,10,16H,9,11H2,(H2,24,27)(H,25,28)(H,29,30)/t16-/m0/s1
InChIKeyBVYLIHISNXVONY-INIZCTEOSA-N
MW423.40 g/mol
LogP2.65
Rot. Bonds6

About (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

(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 (PubChem CID 51973258) has the molecular formula C22H18FN3O5 and a molecular weight of 423.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51973258
Molecular FormulaC22H18FN3O5
Molecular Weight423.40 g/mol
Exact Mass423.12
IUPAC Name(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
SMILESNC(=O)COc1ccc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4ccc(F)cc4)c32)cc1
InChIInChI=1S/C22H18FN3O5/c23-13-3-5-14(6-4-13)26-10-17(22(29)30)20-21(26)16(9-19(28)25-20)12-1-7-15(8-2-12)31-11-18(24)27/h1-8,10,16H,9,11H2,(H2,24,27)(H,25,28)(H,29,30)/t16-/m0/s1
InChIKeyBVYLIHISNXVONY-INIZCTEOSA-N
XLogP2.65
TPSA123.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(7R)-1,7-bis(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 95166494
(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
(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)-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
(7S)-7-(4-methoxyphenyl)-5-oxo-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51974988
(7S)-7-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51973336
(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
(7S)-7-(2,3-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51973762
(7R)-1-(4-methoxyphenyl)-5-oxo-7-thiophen-3-yl-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51971529

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)COc1ccc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4ccc(F)cc4)c32)cc1.
What is the InChIKey of (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?
The InChIKey is BVYLIHISNXVONY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H18FN3O5/c23-13-3-5-14(6-4-13)26-10-17(22(29)30)20-21(26)16(9-19(28)25-20)12-1-7-15(8-2-12)31-11-18(24)27/h1-8,10,16H,9,11H2,(H2,24,27)(H,25,28)(H,29,30)/t16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 423.40 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51973258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).