3-[4-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

C22H18N4O4S — CID 163303202

IUPAC3-[4-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCN1CC[C@@](O)(c2cccc(-c3csc(-c4c[nH]c5ncc(C(=O)O)cc45)n3)c2)C1=O
InChIInChI=1S/C22H18N4O4S/c1-26-6-5-22(30,21(26)29)14-4-2-3-12(7-14)17-11-31-19(25-17)16-10-24-18-15(16)8-13(9-23-18)20(27)28/h2-4,7-11,30H,5-6H2,1H3,(H,23,24)(H,27,28)/t22-/m1/s1
InChIKeyGWWGVOGXJQCILY-JOCHJYFZSA-N
MW434.48 g/mol
LogP3.10
Rot. Bonds4

About 3-[4-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

3-[4-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 163303202) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is 3-[4-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID163303202
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC Name3-[4-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCN1CC[C@@](O)(c2cccc(-c3csc(-c4c[nH]c5ncc(C(=O)O)cc45)n3)c2)C1=O
InChIInChI=1S/C22H18N4O4S/c1-26-6-5-22(30,21(26)29)14-4-2-3-12(7-14)17-11-31-19(25-17)16-10-24-18-15(16)8-13(9-23-18)20(27)28/h2-4,7-11,30H,5-6H2,1H3,(H,23,24)(H,27,28)/t22-/m1/s1
InChIKeyGWWGVOGXJQCILY-JOCHJYFZSA-N
XLogP3.10
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[4-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-[4-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 163303202) is 3-[4-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-[4-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-[4-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is CN1CC[C@@](O)(c2cccc(-c3csc(-c4c[nH]c5ncc(C(=O)O)cc45)n3)c2)C1=O.
What is the InChIKey of 3-[4-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is GWWGVOGXJQCILY-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-26-6-5-22(30,21(26)29)14-4-2-3-12(7-14)17-11-31-19(25-17)16-10-24-18-15(16)8-13(9-23-18)20(27)28/h2-4,7-11,30H,5-6H2,1H3,(H,23,24)(H,27,28)/t22-/m1/s1.
What are the key properties of 3-[4-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
3-[4-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 434.48 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 163303202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).